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

933
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 133.1
[M+Na]+ 201.00930 147.6
[M+NH4]+ 196.05390 141.7
[M+K]+ 216.98324 138.9
[M-H]- 177.01280 134.4
[M+Na-2H]- 198.99475 139.6
[M]+ 178.01953 136.0
[M]- 178.02063 136.0
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