CID 3774714

568558-23-6

Structural Information

Molecular Formula
C16H14N2OS
SMILES
CC(C1=CC=CC=C1)N2C(=O)C3=CC=CC=C3NC2=S
InChI
InChI=1S/C16H14N2OS/c1-11(12-7-3-2-4-8-12)18-15(19)13-9-5-6-10-14(13)17-16(18)20/h2-11H,1H3,(H,17,20)
InChIKey
DWHNTCIHPKYFIN-UHFFFAOYSA-N
Compound name
3-(1-phenylethyl)-2-sulfanylidene-1H-quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

282.08267 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.08995 161.7
[M+Na]+ 305.07189 171.9
[M-H]- 281.07539 165.9
[M+NH4]+ 300.11649 176.0
[M+K]+ 321.04583 164.5
[M+H-H2O]+ 265.07993 153.6
[M+HCOO]- 327.08087 175.7
[M+CH3COO]- 341.09652 172.9
[M+Na-2H]- 303.05734 165.6
[M]+ 282.08212 162.3
[M]- 282.08322 162.3
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

No patent data available for this compound.