CID 696887

29745-29-7

Structural Information

Molecular Formula
C16H14N2OS
SMILES
C1=CC=C(C=C1)CCN2C(=O)C3=CC=CC=C3NC2=S
InChI
InChI=1S/C16H14N2OS/c19-15-13-8-4-5-9-14(13)17-16(20)18(15)11-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,17,20)
InChIKey
QOJUHPLKZASWIX-UHFFFAOYSA-N
Compound name
3-(2-phenylethyl)-2-sulfanylidene-1H-quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

10
Patents

282.08267 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.089946 161.9
[M+Na]+ 305.071888 172.4
[M-H]- 281.075394 165.9
[M+NH4]+ 300.116493 176.2
[M+K]+ 321.045828 164.4
[M+H-H2O]+ 265.079930 153.6
[M+HCOO]- 327.080871 176.8
[M+CH3COO]- 341.096521 173.2
[M+Na-2H]- 303.057336 166.7
[M]+ 282.08212142 163.0
[M]- 282.08321858 163.0
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