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 232.0
[M+Na]+ 622.09562 243.4
[M+NH4]+ 617.14022 235.6
[M+K]+ 638.06956 233.3
[M-H]- 598.09912 236.5
[M+Na-2H]- 620.08107 239.6
[M]+ 599.10585 235.8
[M]- 599.10695 235.8
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.