CID 51063738

3-{[4-(trifluoromethyl)pyrimidin-2-yl]amino}benzoic acid

Structural Information

Molecular Formula
C12H8F3N3O2
SMILES
C1=CC(=CC(=C1)NC2=NC=CC(=N2)C(F)(F)F)C(=O)O
InChI
InChI=1S/C12H8F3N3O2/c13-12(14,15)9-4-5-16-11(18-9)17-8-3-1-2-7(6-8)10(19)20/h1-6H,(H,19,20)(H,16,17,18)
InChIKey
BBTHODYMXCEZNZ-UHFFFAOYSA-N
Compound name
3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

283.05685 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.06413 158.5
[M+Na]+ 306.04607 167.0
[M-H]- 282.04957 157.8
[M+NH4]+ 301.09067 170.3
[M+K]+ 322.02001 162.2
[M+H-H2O]+ 266.05411 147.4
[M+HCOO]- 328.05505 175.1
[M+CH3COO]- 342.07070 198.1
[M+Na-2H]- 304.03152 164.1
[M]+ 283.05630 153.6
[M]- 283.05740 153.6
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

No patent data available for this compound.