2h-perfluoroheptadecanoic acid (C17H2F32O2)

Structural Information

Molecular Formula

SMILES

C(C(=O)O)(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

InChI

InChI=1S/C17H2F32O2/c18-1(2(50)51)3(19,20)4(21,22)5(23,24)6(25,26)7(27,28)8(29,30)9(31,32)10(33,34)11(35,36)12(37,38)13(39,40)14(41,42)15(43,44)16(45,46)17(47,48)49/h1H,(H,50,51)

InChIKey

PNXDKJJICWAFME-UHFFFAOYSA-N

Compound name

2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,17-dotriacontafluoroheptadecanoic 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]+	846.961676	221.6
[M+Na]+	868.943618	223.6
[M-H]-	844.947124	235.3
[M+NH4]+	863.988223	234.3
[M+K]+	884.917558	239.5
[M+H-H2O]+	828.951660	208.7
[M+HCOO]-	890.952601	233.7
[M+CH3COO]-	904.968251	271.3
[M+Na-2H]-	866.929066	224.0
[M]+	845.95385142	217.9
[M]-	845.95494858	217.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

846.961676

221.6

[M+Na]+

868.943618

223.6

[M-H]-

844.947124

235.3

[M+NH4]+

863.988223

234.3

[M+K]+

884.917558

239.5

[M+H-H2O]+

828.951660

208.7

[M+HCOO]-

890.952601

233.7

[M+CH3COO]-

904.968251

271.3

[M+Na-2H]-

866.929066

224.0

[M]+

845.95385142

217.9

[M]-

845.95494858

217.9

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

2h-perfluoroheptadecanoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe