CID 5279138

Schembl642120

Structural Information

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

24
Patents

469.00958 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.01686 194.3
[M+Na]+ 491.99880 203.3
[M-H]- 468.00230 204.0
[M+NH4]+ 487.04340 203.5
[M+K]+ 507.97274 194.9
[M+H-H2O]+ 452.00684 192.1
[M+HCOO]- 514.00778 205.3
[M+CH3COO]- 528.02343 204.0
[M+Na-2H]- 489.98425 200.0
[M]+ 469.00903 208.9
[M]- 469.01013 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