Einecs 261-929-7 (C22H9F33O2)

Structural Information

Molecular Formula

SMILES

CC(=C)C(=O)OCCC(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

InChI

InChI=1S/C22H9F33O2/c1-5(2)6(56)57-4-3-7(23,24)8(25,26)9(27,28)10(29,30)11(31,32)12(33,34)13(35,36)14(37,38)15(39,40)16(41,42)17(43,44)18(45,46)19(47,48)20(49,50)21(51,52)22(53,54)55/h1,3-4H2,2H3

InChIKey

XLGBPNZHUPJRPB-UHFFFAOYSA-N

Compound name

3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-tritriacontafluorooctadecyl 2-methylprop-2-enoate

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]+	933.014846	241.8
[M+Na]+	954.996788	243.9
[M-H]-	931.000294	255.9
[M+NH4]+	950.041393	255.8
[M+K]+	970.970728	260.5
[M+H-H2O]+	915.004830	228.9
[M+HCOO]-	977.005771	253.7
[M+CH3COO]-	991.021421	278.2
[M+Na-2H]-	952.982236	243.4
[M]+	932.00702142	238.7
[M]-	932.00811858	238.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

933.014846

241.8

[M+Na]+

954.996788

243.9

[M-H]-

931.000294

255.9

[M+NH4]+

950.041393

255.8

[M+K]+

970.970728

260.5

[M+H-H2O]+

915.004830

228.9

[M+HCOO]-

977.005771

253.7

[M+CH3COO]-

991.021421

278.2

[M+Na-2H]-

952.982236

243.4

[M]+

932.00702142

238.7

[M]-

932.00811858

238.7

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

Einecs 261-929-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe