CID 1093118

17785-54-5

Structural Information

Molecular Formula

C₁₀H₈N₂O₃S

SMILES

C1=CC=C2C(=C1)C(=O)N(C(=S)N2)CC(=O)O

InChI

InChI=1S/C10H8N2O3S/c13-8(14)5-12-9(15)6-3-1-2-4-7(6)11-10(12)16/h1-4H,5H2,(H,11,16)(H,13,14)

InChIKey

NHSQTARVCMCFRW-UHFFFAOYSA-N

Compound name

2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 236.02556 Da
Monoisotopic Mass: 0.8
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]+	237.03284	148.5
[M+Na]+	259.01478	161.5
[M+NH4]+	254.05938	155.1
[M+K]+	274.98872	154.3
[M-H]-	235.01828	148.2
[M+Na-2H]-	257.00023	152.8
[M]+	236.02501	150.5
[M]-	236.02611	150.5

Literature stripe

literature stripe

Patent stripe

patents stripe