CID 63157

Brn 1038003

Structural Information

Molecular Formula
C18H12ClN3O2S
SMILES
C1=CC=C2C(=C1)C(=O)N(C(=N2)COC3=CC=CC=C3Cl)C4=NC=CS4
InChI
InChI=1S/C18H12ClN3O2S/c19-13-6-2-4-8-15(13)24-11-16-21-14-7-3-1-5-12(14)17(23)22(16)18-20-9-10-25-18/h1-10H,11H2
InChIKey
AJORXXQGZDHXBK-UHFFFAOYSA-N
Compound name
2-[(2-chlorophenoxy)methyl]-3-(1,3-thiazol-2-yl)quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

369.03387 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.04115 182.2
[M+Na]+ 392.02309 195.8
[M-H]- 368.02659 190.5
[M+NH4]+ 387.06769 195.0
[M+K]+ 407.99703 187.8
[M+H-H2O]+ 352.03113 172.9
[M+HCOO]- 414.03207 195.6
[M+CH3COO]- 428.04772 193.9
[M+Na-2H]- 390.00854 185.3
[M]+ 369.03332 190.5
[M]- 369.03442 190.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.