CID 3853901

618880-68-5

Structural Information

Molecular Formula
C26H24ClN3O2S
SMILES
CCC(C)C1=CC=C(C=C1)NC(=O)CSC2=NC3=CC=CC=C3C(=O)N2C4=CC=C(C=C4)Cl
InChI
InChI=1S/C26H24ClN3O2S/c1-3-17(2)18-8-12-20(13-9-18)28-24(31)16-33-26-29-23-7-5-4-6-22(23)25(32)30(26)21-14-10-19(27)11-15-21/h4-15,17H,3,16H2,1-2H3,(H,28,31)
InChIKey
MKBHITPWTKTRBS-UHFFFAOYSA-N
Compound name
N-(4-butan-2-ylphenyl)-2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

477.12778 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 478.13506 212.5
[M+Na]+ 500.11700 220.4
[M-H]- 476.12050 220.1
[M+NH4]+ 495.16160 219.5
[M+K]+ 516.09094 211.7
[M+H-H2O]+ 460.12504 201.9
[M+HCOO]- 522.12598 221.3
[M+CH3COO]- 536.14163 220.0
[M+Na-2H]- 498.10245 212.7
[M]+ 477.12723 218.7
[M]- 477.12833 218.7
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.