CID 5279139

Schembl642114

Structural Information

Molecular Formula
C21H16BrN3O3S
SMILES
C1=CC=C(C=C1)C2=NC(C(=O)NC3=CC=CC=C32)NS(=O)(=O)C4=CC=C(C=C4)Br
InChI
InChI=1S/C21H16BrN3O3S/c22-15-10-12-16(13-11-15)29(27,28)25-20-21(26)23-18-9-5-4-8-17(18)19(24-20)14-6-2-1-3-7-14/h1-13,20,25H,(H,23,26)
InChIKey
TVCKWKVPXXUPNI-UHFFFAOYSA-N
Compound name
4-bromo-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

469.00958 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.016856 194.3
[M+Na]+ 491.998798 203.3
[M-H]- 468.002304 204.0
[M+NH4]+ 487.043403 203.5
[M+K]+ 507.972738 194.9
[M+H-H2O]+ 452.006840 192.1
[M+HCOO]- 514.007781 205.3
[M+CH3COO]- 528.023431 204.0
[M+Na-2H]- 489.984246 200.0
[M]+ 469.00903142 208.9
[M]- 469.01012858 208.9
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

patents stripe