CID 3088282

Brn 4604382

Structural Information

Molecular Formula
C18H15BrClN5O2S
SMILES
CS(=O)(=O)NCC1=NN=C2N1C3=C(C=C(C=C3)Br)C(=NC2)C4=CC=CC=C4Cl
InChI
InChI=1S/C18H15BrClN5O2S/c1-28(26,27)22-10-17-24-23-16-9-21-18(12-4-2-3-5-14(12)20)13-8-11(19)6-7-15(13)25(16)17/h2-8,22H,9-10H2,1H3
InChIKey
OPDPJJJSDPXCAF-UHFFFAOYSA-N
Compound name
N-[[8-bromo-6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methyl]methanesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

478.98184 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.98912 192.0
[M+Na]+ 501.97106 206.7
[M-H]- 477.97456 200.3
[M+NH4]+ 497.01566 203.9
[M+K]+ 517.94500 197.2
[M+H-H2O]+ 461.97910 189.3
[M+HCOO]- 523.98004 199.6
[M+CH3COO]- 537.99569 203.3
[M+Na-2H]- 499.95651 197.6
[M]+ 478.98129 213.2
[M]- 478.98239 213.2
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.