CID 2546211

792954-09-7

Structural Information

Molecular Formula
C13H14N2O3S
SMILES
CC(C)CN1C(=O)C2=C(C=C(C=C2)C(=O)O)NC1=S
InChI
InChI=1S/C13H14N2O3S/c1-7(2)6-15-11(16)9-4-3-8(12(17)18)5-10(9)14-13(15)19/h3-5,7H,6H2,1-2H3,(H,14,19)(H,17,18)
InChIKey
KARRMKIQVJGJSZ-UHFFFAOYSA-N
Compound name
3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

0
Patents

278.0725 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.07978 159.0
[M+Na]+ 301.06172 168.8
[M-H]- 277.06522 158.9
[M+NH4]+ 296.10632 173.1
[M+K]+ 317.03566 163.1
[M+H-H2O]+ 261.06976 152.6
[M+HCOO]- 323.07070 170.3
[M+CH3COO]- 337.08635 195.5
[M+Na-2H]- 299.04717 159.8
[M]+ 278.07195 161.3
[M]- 278.07305 161.3
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

No patent data available for this compound.