CID 63100519

1-methanesulfonyl-2,3,4,5-tetrahydro-1h-1,4-benzodiazepine hydrochloride

Structural Information

Molecular Formula
C10H14N2O2S
SMILES
CS(=O)(=O)N1CCNCC2=CC=CC=C21
InChI
InChI=1S/C10H14N2O2S/c1-15(13,14)12-7-6-11-8-9-4-2-3-5-10(9)12/h2-5,11H,6-8H2,1H3
InChIKey
UWEOLAHTHQANQL-UHFFFAOYSA-N
Compound name
1-methylsulfonyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

226.0776 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.08488 147.2
[M+Na]+ 249.06682 153.1
[M-H]- 225.07032 148.6
[M+NH4]+ 244.11142 162.3
[M+K]+ 265.04076 153.8
[M+H-H2O]+ 209.07486 140.7
[M+HCOO]- 271.07580 158.1
[M+CH3COO]- 285.09145 184.7
[M+Na-2H]- 247.05227 151.9
[M]+ 226.07705 142.9
[M]- 226.07815 142.9
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