CID 3001682

Nsc653937

Structural Information

Molecular Formula
C16H13ClN4OS
SMILES
CC1=NC2=CC=CC=C2C(=O)N1NC(=S)NC3=CC(=CC=C3)Cl
InChI
InChI=1S/C16H13ClN4OS/c1-10-18-14-8-3-2-7-13(14)15(22)21(10)20-16(23)19-12-6-4-5-11(17)9-12/h2-9H,1H3,(H2,19,20,23)
InChIKey
WQUFIYFFBLFZQN-UHFFFAOYSA-N
Compound name
1-(3-chlorophenyl)-3-(2-methyl-4-oxoquinazolin-3-yl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

344.04987 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.05715 175.2
[M+Na]+ 367.03909 185.5
[M-H]- 343.04259 180.7
[M+NH4]+ 362.08369 188.1
[M+K]+ 383.01303 177.6
[M+H-H2O]+ 327.04713 167.1
[M+HCOO]- 389.04807 187.9
[M+CH3COO]- 403.06372 185.8
[M+Na-2H]- 365.02454 179.8
[M]+ 344.04932 178.7
[M]- 344.05042 178.7
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.