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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.03284 146.3
[M+Na]+ 259.01478 157.0
[M-H]- 235.01828 146.3
[M+NH4]+ 254.05938 161.9
[M+K]+ 274.98872 151.3
[M+H-H2O]+ 219.02282 140.0
[M+HCOO]- 281.02376 159.7
[M+CH3COO]- 295.03941 184.3
[M+Na-2H]- 257.00023 150.3
[M]+ 236.02501 147.7
[M]- 236.02611 147.7
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