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

27
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 147.9
[M+Na]+ 253.05836 156.9
[M-H]- 229.06186 151.1
[M+NH4]+ 248.10296 162.2
[M+K]+ 269.03230 153.1
[M+H-H2O]+ 213.06640 139.4
[M+HCOO]- 275.06734 168.8
[M+CH3COO]- 289.08299 186.6
[M+Na-2H]- 251.04381 154.1
[M]+ 230.06859 148.4
[M]- 230.06969 148.4
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

patents stripe