CID 248346

4-benzylthioquinazoline

Structural Information

Molecular Formula
C15H12N2S
SMILES
C1=CC=C(C=C1)CSC2=NC=NC3=CC=CC=C32
InChI
InChI=1S/C15H12N2S/c1-2-6-12(7-3-1)10-18-15-13-8-4-5-9-14(13)16-11-17-15/h1-9,11H,10H2
InChIKey
QJZTVGMLKDNEMO-UHFFFAOYSA-N
Compound name
4-benzylsulfanylquinazoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

3
Patents

252.07211 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.07939 153.5
[M+Na]+ 275.06133 162.8
[M-H]- 251.06483 158.3
[M+NH4]+ 270.10593 169.3
[M+K]+ 291.03527 156.6
[M+H-H2O]+ 235.06937 144.8
[M+HCOO]- 297.07031 169.9
[M+CH3COO]- 311.08596 165.4
[M+Na-2H]- 273.04678 160.7
[M]+ 252.07156 155.2
[M]- 252.07266 155.2
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