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]+ 227.084876 147.2
[M+Na]+ 249.066818 153.1
[M-H]- 225.070324 148.6
[M+NH4]+ 244.111423 162.3
[M+K]+ 265.040758 153.8
[M+H-H2O]+ 209.074860 140.7
[M+HCOO]- 271.075801 158.1
[M+CH3COO]- 285.091451 184.7
[M+Na-2H]- 247.052266 151.9
[M]+ 226.07705142 142.9
[M]- 226.07814858 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