Perfluorodocosanoic acid (C22HF43O2)

Structural Information

Molecular Formula

SMILES

C(=O)(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O

InChI

InChI=1S/C22HF43O2/c23-2(24,1(66)67)3(25,26)4(27,28)5(29,30)6(31,32)7(33,34)8(35,36)9(37,38)10(39,40)11(41,42)12(43,44)13(45,46)14(47,48)15(49,50)16(51,52)17(53,54)18(55,56)19(57,58)20(59,60)21(61,62)22(63,64)65/h(H,66,67)

InChIKey

LBNMRSDCSDGPPN-UHFFFAOYSA-N

Compound name

2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,22-tritetracontafluorodocosanoic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	1114.936276	264.6
[M+Na]+	1136.918218	265.2
[M-H]-	1112.921724	277.6
[M+NH4]+	1131.962823	274.6
[M+K]+	1152.892158	279.1
[M+H-H2O]+	1096.926260	254.2
[M+HCOO]-	1158.927201	274.0
[M+CH3COO]-	1172.942851	274.9
[M+Na-2H]-	1134.903666	268.4
[M]+	1113.92845142	256.6
[M]-	1113.92954858	256.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1114.936276

264.6

[M+Na]+

1136.918218

265.2

[M-H]-

1112.921724

277.6

[M+NH4]+

1131.962823

274.6

[M+K]+

1152.892158

279.1

[M+H-H2O]+

1096.926260

254.2

[M+HCOO]-

1158.927201

274.0

[M+CH3COO]-

1172.942851

274.9

[M+Na-2H]-

1134.903666

268.4

[M]+

1113.92845142

256.6

[M]-

1113.92954858

256.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Perfluorodocosanoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe