CID 3630206

618880-70-9

Structural Information

Molecular Formula
C27H26ClN5O5S2
SMILES
CCCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)NC(=O)CSC2=NC3=CC=CC=C3C(=O)N2C4=CC=C(C=C4)Cl
InChI
InChI=1S/C27H26ClN5O5S2/c1-2-3-16-29-26(36)32-40(37,38)21-14-10-19(11-15-21)30-24(34)17-39-27-31-23-7-5-4-6-22(23)25(35)33(27)20-12-8-18(28)9-13-20/h4-15H,2-3,16-17H2,1H3,(H,30,34)(H2,29,32,36)
InChIKey
RVRCQDIRQHTYFS-UHFFFAOYSA-N
Compound name
N-[4-(butylcarbamoylsulfamoyl)phenyl]-2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

599.1064 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 600.11368 232.2
[M+Na]+ 622.09562 237.0
[M-H]- 598.09912 238.6
[M+NH4]+ 617.14022 233.3
[M+K]+ 638.06956 228.9
[M+H-H2O]+ 582.10366 222.5
[M+HCOO]- 644.10460 237.0
[M+CH3COO]- 658.12025 258.3
[M+Na-2H]- 620.08107 236.8
[M]+ 599.10585 239.3
[M]- 599.10695 239.3
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.