CID 747056

3-methyl-2-sulfanyl-3,4-dihydroquinazolin-4-one

Structural Information

Molecular Formula
C9H8N2OS
SMILES
CN1C(=O)C2=CC=CC=C2NC1=S
InChI
InChI=1S/C9H8N2OS/c1-11-8(12)6-4-2-3-5-7(6)10-9(11)13/h2-5H,1H3,(H,10,13)
InChIKey
NVINMHFLRZHVKS-UHFFFAOYSA-N
Compound name
3-methyl-2-sulfanylidene-1H-quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

27
Patents

192.03574 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.043016 135.6
[M+Na]+ 215.024958 147.8
[M-H]- 191.028464 137.3
[M+NH4]+ 210.069563 154.2
[M+K]+ 230.998898 142.2
[M+H-H2O]+ 175.033000 129.5
[M+HCOO]- 237.033941 151.4
[M+CH3COO]- 251.049591 149.1
[M+Na-2H]- 213.010406 141.4
[M]+ 192.03519142 137.0
[M]- 192.03628858 137.0
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