CID 4158244

4-oxo-2-sulfanyl-3,4-dihydroquinazoline-7-carboxylic acid

Structural Information

Molecular Formula
C9H6N2O3S
SMILES
C1=CC2=C(C=C1C(=O)O)NC(=S)NC2=O
InChI
InChI=1S/C9H6N2O3S/c12-7-5-2-1-4(8(13)14)3-6(5)10-9(15)11-7/h1-3H,(H,13,14)(H2,10,11,12,15)
InChIKey
FUSOIMWPMXIWLV-UHFFFAOYSA-N
Compound name
4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

222.00992 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.01720 142.3
[M+Na]+ 244.99914 153.0
[M-H]- 221.00264 141.1
[M+NH4]+ 240.04374 157.8
[M+K]+ 260.97308 146.7
[M+H-H2O]+ 205.00718 136.6
[M+HCOO]- 267.00812 154.6
[M+CH3COO]- 281.02377 179.0
[M+Na-2H]- 242.98459 146.4
[M]+ 222.00937 141.6
[M]- 222.01047 141.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.