CID 71299225

2-[(4-cyanophenyl)amino]pyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C12H8N4O2
SMILES
C1=CC(=CC=C1C#N)NC2=NC=CC(=N2)C(=O)O
InChI
InChI=1S/C12H8N4O2/c13-7-8-1-3-9(4-2-8)15-12-14-6-5-10(16-12)11(17)18/h1-6H,(H,17,18)(H,14,15,16)
InChIKey
LTAPRASFDZZNLW-UHFFFAOYSA-N
Compound name
2-(4-cyanoanilino)pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

240.06473 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.07201 154.6
[M+Na]+ 263.05395 163.8
[M-H]- 239.05745 156.0
[M+NH4]+ 258.09855 166.2
[M+K]+ 279.02789 159.2
[M+H-H2O]+ 223.06199 139.0
[M+HCOO]- 285.06293 172.0
[M+CH3COO]- 299.07858 202.7
[M+Na-2H]- 261.03940 160.0
[M]+ 240.06418 148.0
[M]- 240.06528 148.0
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.