CID 135449775

63906-47-8

Structural Information

Molecular Formula

C₁₂H₁₀N₂O₃S

SMILES

C1=CC=C(C=C1)C2=CC(=O)NC(=N2)SCC(=O)O

InChI

InChI=1S/C12H10N2O3S/c15-10-6-9(8-4-2-1-3-5-8)13-12(14-10)18-7-11(16)17/h1-6H,7H2,(H,16,17)(H,13,14,15)

InChIKey

NVFIGQYDZXKAEK-UHFFFAOYSA-N

Compound name

2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 7
References: 2
Patents: 262.0412 Da
Monoisotopic Mass: 1.4
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]+	263.048476	155.0
[M+Na]+	285.030418	163.7
[M-H]-	261.033924	156.9
[M+NH4]+	280.075023	168.0
[M+K]+	301.004358	158.0
[M+H-H2O]+	245.038460	147.3
[M+HCOO]-	307.039401	169.4
[M+CH3COO]-	321.055051	188.0
[M+Na-2H]-	283.015866	157.9
[M]+	262.04065142	155.9
[M]-	262.04174858	155.9

Literature stripe

literature stripe

Patent stripe

patents stripe