CID 63770050

4-[(6-oxopyrimidin-1-yl)methyl]benzoic acid

Structural Information

Molecular Formula
C12H10N2O3
SMILES
C1=CC(=CC=C1CN2C=NC=CC2=O)C(=O)O
InChI
InChI=1S/C12H10N2O3/c15-11-5-6-13-8-14(11)7-9-1-3-10(4-2-9)12(16)17/h1-6,8H,7H2,(H,16,17)
InChIKey
IRHCCBFRTYXLNZ-UHFFFAOYSA-N
Compound name
4-[(6-oxopyrimidin-1-yl)methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

230.06914 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.07642 148.9
[M+Na]+ 253.05836 163.3
[M+NH4]+ 248.10296 155.4
[M+K]+ 269.03230 157.5
[M-H]- 229.06186 150.8
[M+Na-2H]- 251.04381 157.2
[M]+ 230.06859 151.3
[M]- 230.06969 151.3
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