CID 1032832

Brn 4594851

Structural Information

Molecular Formula
C18H16ClN5O2S
SMILES
CS(=O)(=O)NCC1=NN=C2N1C3=C(C=C(C=C3)Cl)C(=NC2)C4=CC=CC=C4
InChI
InChI=1S/C18H16ClN5O2S/c1-27(25,26)21-11-17-23-22-16-10-20-18(12-5-3-2-4-6-12)14-9-13(19)7-8-15(14)24(16)17/h2-9,21H,10-11H2,1H3
InChIKey
KSNNDEIZYKVHAK-UHFFFAOYSA-N
Compound name
N-[(8-chloro-6-phenyl-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

6
References

0
Patents

401.07132 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.07860 195.3
[M+Na]+ 424.06054 206.8
[M-H]- 400.06404 200.9
[M+NH4]+ 419.10514 205.8
[M+K]+ 440.03448 204.0
[M+H-H2O]+ 384.06858 185.4
[M+HCOO]- 446.06952 204.2
[M+CH3COO]- 460.08517 204.5
[M+Na-2H]- 422.04599 199.4
[M]+ 401.07077 198.8
[M]- 401.07187 198.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.