CID 727351

2-methylquinazoline-4-thiol

Structural Information

Molecular Formula
C9H8N2S
SMILES
CC1=NC(=S)C2=CC=CC=C2N1
InChI
InChI=1S/C9H8N2S/c1-6-10-8-5-3-2-4-7(8)9(12)11-6/h2-5H,1H3,(H,10,11,12)
InChIKey
MPFMDBDLIURSOD-UHFFFAOYSA-N
Compound name
2-methyl-1H-quinazoline-4-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

44
Patents

176.04082 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.048096 132.3
[M+Na]+ 199.030038 143.6
[M-H]- 175.033544 133.7
[M+NH4]+ 194.074643 151.4
[M+K]+ 215.003978 138.1
[M+H-H2O]+ 159.038080 126.2
[M+HCOO]- 221.039021 147.8
[M+CH3COO]- 235.054671 145.6
[M+Na-2H]- 197.015486 138.8
[M]+ 176.04027142 132.6
[M]- 176.04136858 132.6
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