CID 102051058

Dtxsid001348988

Structural Information

Molecular Formula
C12H4F18O2
SMILES
C(C(C(C(C(/C(=C/C(=O)O)/F)(F)F)(F)F)(F)F)(F)F)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C12H4F18O2/c13-3(1-4(31)32)7(18,19)10(24,25)8(20,21)5(14,15)2-6(16,17)9(22,23)11(26,27)12(28,29)30/h1H,2H2,(H,31,32)/b3-1-
InChIKey
RMYPQKNLXUXTFZ-IWQZZHSRSA-N
Compound name
(Z)-3,4,4,5,5,6,6,7,7,9,9,10,10,11,11,12,12,12-octadecafluorododec-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

521.9924 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 522.99968 170.9
[M+Na]+ 544.98162 176.8
[M-H]- 520.98512 179.7
[M+NH4]+ 540.02622 181.3
[M+K]+ 560.95556 185.5
[M+H-H2O]+ 504.98966 160.9
[M+HCOO]- 566.99060 186.7
[M+CH3COO]- 581.00625 238.3
[M+Na-2H]- 542.96707 170.5
[M]+ 521.99185 167.9
[M]- 521.99295 167.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.