CID 397058

Nsc704340

Structural Information

Molecular Formula
C21H18ClN3O2S2
SMILES
CC1=CC(=C(C=C1Cl)S)S(=O)(=O)NC2=NC(C3=CC=CC=C3N2)C4=CC=CC=C4
InChI
InChI=1S/C21H18ClN3O2S2/c1-13-11-19(18(28)12-16(13)22)29(26,27)25-21-23-17-10-6-5-9-15(17)20(24-21)14-7-3-2-4-8-14/h2-12,20,28H,1H3,(H2,23,24,25)
InChIKey
CNGIIHARYNMZFO-UHFFFAOYSA-N
Compound name
4-chloro-5-methyl-N-(4-phenyl-1,4-dihydroquinazolin-2-yl)-2-sulfanylbenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

443.0529 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.06018 197.6
[M+Na]+ 466.04212 207.4
[M-H]- 442.04562 204.0
[M+NH4]+ 461.08672 206.1
[M+K]+ 482.01606 197.5
[M+H-H2O]+ 426.05016 189.7
[M+HCOO]- 488.05110 200.8
[M+CH3COO]- 502.06675 205.6
[M+Na-2H]- 464.02757 201.2
[M]+ 443.05235 200.5
[M]- 443.05345 200.5
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.