CID 11736266

7-methanesulfonyl-2,3,4,5-tetrahydro-1h-3-benzazepine hydrochloride

Structural Information

Molecular Formula
C11H15NO2S
SMILES
CS(=O)(=O)C1=CC2=C(CCNCC2)C=C1
InChI
InChI=1S/C11H15NO2S/c1-15(13,14)11-3-2-9-4-6-12-7-5-10(9)8-11/h2-3,8,12H,4-7H2,1H3
InChIKey
LSIWGVDWJZZPPD-UHFFFAOYSA-N
Compound name
7-methylsulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

36
Patents

225.08235 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.08963 146.9
[M+Na]+ 248.07157 152.1
[M-H]- 224.07507 149.5
[M+NH4]+ 243.11617 163.3
[M+K]+ 264.04551 152.8
[M+H-H2O]+ 208.07961 141.7
[M+HCOO]- 270.08055 158.7
[M+CH3COO]- 284.09620 184.9
[M+Na-2H]- 246.05702 151.2
[M]+ 225.08180 142.5
[M]- 225.08290 142.5
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