CID 1889113

763114-88-1

Structural Information

Molecular Formula
C25H22ClN3O2S
SMILES
CCC1=CC=CC(=C1NC(=O)CSC2=NC3=CC=CC=C3C(=O)N2C4=CC=C(C=C4)Cl)C
InChI
InChI=1S/C25H22ClN3O2S/c1-3-17-8-6-7-16(2)23(17)28-22(30)15-32-25-27-21-10-5-4-9-20(21)24(31)29(25)19-13-11-18(26)12-14-19/h4-14H,3,15H2,1-2H3,(H,28,30)
InChIKey
SIRZAFMQFUXJHC-UHFFFAOYSA-N
Compound name
2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-ethyl-6-methylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

463.11212 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 464.11940 210.0
[M+Na]+ 486.10134 219.6
[M-H]- 462.10484 218.0
[M+NH4]+ 481.14594 217.9
[M+K]+ 502.07528 210.5
[M+H-H2O]+ 446.10938 199.4
[M+HCOO]- 508.11032 220.0
[M+CH3COO]- 522.12597 218.3
[M+Na-2H]- 484.08679 210.6
[M]+ 463.11157 216.7
[M]- 463.11267 216.7
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.