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]+ 279.079776 159.0
[M+Na]+ 301.061718 168.8
[M-H]- 277.065224 158.9
[M+NH4]+ 296.106323 173.1
[M+K]+ 317.035658 163.1
[M+H-H2O]+ 261.069760 152.6
[M+HCOO]- 323.070701 170.3
[M+CH3COO]- 337.086351 195.5
[M+Na-2H]- 299.047166 159.8
[M]+ 278.07195142 161.3
[M]- 278.07304858 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.