CID 135600401

2-(thiophen-3-yl)-3,4-dihydroquinazolin-4-one

Structural Information

Molecular Formula
C12H8N2OS
SMILES
C1=CC=C2C(=C1)C(=O)NC(=N2)C3=CSC=C3
InChI
InChI=1S/C12H8N2OS/c15-12-9-3-1-2-4-10(9)13-11(14-12)8-5-6-16-7-8/h1-7H,(H,13,14,15)
InChIKey
WQPHUKPKGIBCBO-UHFFFAOYSA-N
Compound name
2-thiophen-3-yl-3H-quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

228.03574 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.04302 145.5
[M+Na]+ 251.02496 158.1
[M-H]- 227.02846 150.8
[M+NH4]+ 246.06956 164.2
[M+K]+ 266.99890 151.9
[M+H-H2O]+ 211.03300 138.8
[M+HCOO]- 273.03394 164.2
[M+CH3COO]- 287.04959 159.2
[M+Na-2H]- 249.01041 151.1
[M]+ 228.03519 148.3
[M]- 228.03629 148.3
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

patents stripe