PubChemLite - (z)-(perfluorooctyl)ethyl 9-octadecenoate (C28H37F17O2)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCC(=O)OCCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F

InChI

InChI=1S/C28H37F17O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(46)47-19-18-21(29,30)22(31,32)23(33,34)24(35,36)25(37,38)26(39,40)27(41,42)28(43,44)45/h9-10H,2-8,11-19H2,1H3/b10-9-

InChIKey

NWOCJBANVRNAJO-KTKRTIGZSA-N

Compound name

3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl (Z)-octadec-9-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]+	729.25948	226.5
[M+Na]+	751.24142	230.3
[M-H]-	727.24492	229.6
[M+NH4]+	746.28602	237.0
[M+K]+	767.21536	243.7
[M+H-H2O]+	711.24946	214.8
[M+HCOO]-	773.25040	240.4
[M+CH3COO]-	787.26605	275.3
[M+Na-2H]-	749.22687	219.1
[M]+	728.25165	224.3
[M]-	728.25275	224.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

729.25948

226.5

[M+Na]+

751.24142

230.3

[M-H]-

727.24492

229.6

[M+NH4]+

746.28602

237.0

[M+K]+

767.21536

243.7

[M+H-H2O]+

711.24946

214.8

[M+HCOO]-

773.25040

240.4

[M+CH3COO]-

787.26605

275.3

[M+Na-2H]-

749.22687

219.1

[M]+

728.25165

224.3

[M]-

728.25275

224.3

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

(z)-(perfluorooctyl)ethyl 9-octadecenoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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