CID 45089251

153704-09-7

Structural Information

Molecular Formula
C7H4F3NO2
SMILES
C1=C(C(=C(C(=C1F)F)C(=O)O)N)F
InChI
InChI=1S/C7H4F3NO2/c8-2-1-3(9)6(11)4(5(2)10)7(12)13/h1H,11H2,(H,12,13)
InChIKey
QRLTYMNXVLKLAF-UHFFFAOYSA-N
Compound name
2-amino-3,5,6-trifluorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

191.01941 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.02669 131.6
[M+Na]+ 214.00863 142.4
[M-H]- 190.01213 130.8
[M+NH4]+ 209.05323 150.6
[M+K]+ 229.98257 139.3
[M+H-H2O]+ 174.01667 124.0
[M+HCOO]- 236.01761 152.1
[M+CH3COO]- 250.03326 184.0
[M+Na-2H]- 211.99408 133.7
[M]+ 191.01886 126.6
[M]- 191.01996 126.6
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

patents stripe