CID 683940

13906-09-7

Structural Information

Molecular Formula
C8H6N2OS
SMILES
C1=CC=C2C(=C1)C(=O)NC(=S)N2
InChI
InChI=1S/C8H6N2OS/c11-7-5-3-1-2-4-6(5)9-8(12)10-7/h1-4H,(H2,9,10,11,12)
InChIKey
PUPFOFVEHDNUJU-UHFFFAOYSA-N
Compound name
2-sulfanylidene-1H-quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

978
Patents

178.02008 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.02736 131.5
[M+Na]+ 201.00930 142.9
[M-H]- 177.01280 131.6
[M+NH4]+ 196.05390 149.7
[M+K]+ 216.98324 136.6
[M+H-H2O]+ 161.01734 125.8
[M+HCOO]- 223.01828 146.3
[M+CH3COO]- 237.03393 144.4
[M+Na-2H]- 198.99475 138.1
[M]+ 178.01953 130.4
[M]- 178.02063 130.4
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