CID 63770050

1479365-41-7

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: 24
Patents: 230.06914 Da
Monoisotopic Mass: 0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	231.076416	147.9
[M+Na]+	253.058358	156.9
[M-H]-	229.061864	151.1
[M+NH4]+	248.102963	162.2
[M+K]+	269.032298	153.1
[M+H-H2O]+	213.066400	139.4
[M+HCOO]-	275.067341	168.8
[M+CH3COO]-	289.082991	186.6
[M+Na-2H]-	251.043806	154.1
[M]+	230.06859142	148.4
[M]-	230.06968858	148.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe