CID 64586622

1495407-96-9

Structural Information

Molecular Formula
C13H10F3N3O2
SMILES
CC1=C(C=C(C=C1)NC2=NC=CC(=N2)C(F)(F)F)C(=O)O
InChI
InChI=1S/C13H10F3N3O2/c1-7-2-3-8(6-9(7)11(20)21)18-12-17-5-4-10(19-12)13(14,15)16/h2-6H,1H3,(H,20,21)(H,17,18,19)
InChIKey
DGUUUERWKXOYDS-UHFFFAOYSA-N
Compound name
2-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

297.0725 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.07978 163.5
[M+Na]+ 320.06172 172.5
[M-H]- 296.06522 163.1
[M+NH4]+ 315.10632 175.1
[M+K]+ 336.03566 167.6
[M+H-H2O]+ 280.06976 152.5
[M+HCOO]- 342.07070 179.8
[M+CH3COO]- 356.08635 202.4
[M+Na-2H]- 318.04717 167.8
[M]+ 297.07195 159.4
[M]- 297.07305 159.4
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.