PubChemLite - (z)-(perfluorodecyl)ethyl 9-octadecenoate (C30H37F21O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C30H37F21O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(52)53-19-18-21(31,32)22(33,34)23(35,36)24(37,38)25(39,40)26(41,42)27(43,44)28(45,46)29(47,48)30(49,50)51/h9-10H,2-8,11-19H2,1H3/b10-9-

InChIKey

QIFGLIMWWRGHJJ-KTKRTIGZSA-N

Compound name

3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl (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]+	829.25313	239.1
[M+Na]+	851.23507	241.8
[M-H]-	827.23857	245.1
[M+NH4]+	846.27967	251.2
[M+K]+	867.20901	258.2
[M+H-H2O]+	811.24311	225.6
[M+HCOO]-	873.24405	252.3
[M+CH3COO]-	887.25970	285.1
[M+Na-2H]-	849.22052	232.7
[M]+	828.24530	237.2
[M]-	828.24640	237.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

829.25313

239.1

[M+Na]+

851.23507

241.8

[M-H]-

827.23857

245.1

[M+NH4]+

846.27967

251.2

[M+K]+

867.20901

258.2

[M+H-H2O]+

811.24311

225.6

[M+HCOO]-

873.24405

252.3

[M+CH3COO]-

887.25970

285.1

[M+Na-2H]-

849.22052

232.7

[M]+

828.24530

237.2

[M]-

828.24640

237.2

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

(z)-(perfluorodecyl)ethyl 9-octadecenoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe