CID 135409719

16431-29-1

Structural Information

Molecular Formula
C10H8N2O3S
SMILES
C1=CC=C2C(=C1)C(=O)NC(=N2)SCC(=O)O
InChI
InChI=1S/C10H8N2O3S/c13-8(14)5-16-10-11-7-4-2-1-3-6(7)9(15)12-10/h1-4H,5H2,(H,13,14)(H,11,12,15)
InChIKey
MVJSWCZVASBMCH-UHFFFAOYSA-N
Compound name
2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

11
References

8
Patents

236.02556 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.03284 146.6
[M+Na]+ 259.01478 156.2
[M-H]- 235.01828 146.2
[M+NH4]+ 254.05938 161.9
[M+K]+ 274.98872 151.1
[M+H-H2O]+ 219.02282 140.0
[M+HCOO]- 281.02376 159.9
[M+CH3COO]- 295.03941 183.7
[M+Na-2H]- 257.00023 151.4
[M]+ 236.02501 148.3
[M]- 236.02611 148.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe