CID 1888668

763114-31-4

Structural Information

Molecular Formula
C25H22ClN3O2S
SMILES
CC1=CC(=C(C(=C1)C)NC(=O)CSC2=NC3=CC=CC=C3C(=O)N2C4=CC=C(C=C4)Cl)C
InChI
InChI=1S/C25H22ClN3O2S/c1-15-12-16(2)23(17(3)13-15)28-22(30)14-32-25-27-21-7-5-4-6-20(21)24(31)29(25)19-10-8-18(26)9-11-19/h4-13H,14H2,1-3H3,(H,28,30)
InChIKey
SGRPZUZOLNULJA-UHFFFAOYSA-N
Compound name
2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,4,6-trimethylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

463.11212 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 464.11940 210.7
[M+Na]+ 486.10134 221.1
[M-H]- 462.10484 219.0
[M+NH4]+ 481.14594 218.8
[M+K]+ 502.07528 212.1
[M+H-H2O]+ 446.10938 200.2
[M+HCOO]- 508.11032 220.6
[M+CH3COO]- 522.12597 219.3
[M+Na-2H]- 484.08679 210.5
[M]+ 463.11157 217.8
[M]- 463.11267 217.8
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.