CID 69548

652-32-4

Structural Information

Molecular Formula
C8H4F4O2
SMILES
CC1=C(C(=C(C(=C1F)F)C(=O)O)F)F
InChI
InChI=1S/C8H4F4O2/c1-2-4(9)6(11)3(8(13)14)7(12)5(2)10/h1H3,(H,13,14)
InChIKey
COOULIOYEXBFDT-UHFFFAOYSA-N
Compound name
2,3,5,6-tetrafluoro-4-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

293
Patents

208.01474 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.022016 132.5
[M+Na]+ 231.003958 144.7
[M-H]- 207.007464 131.2
[M+NH4]+ 226.048563 151.7
[M+K]+ 246.977898 141.5
[M+H-H2O]+ 191.012000 124.6
[M+HCOO]- 253.012941 151.2
[M+CH3COO]- 267.028591 186.8
[M+Na-2H]- 228.989406 133.8
[M]+ 208.01419142 128.9
[M]- 208.01528858 128.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe