CID 165739289

En300-26976280

Structural Information

Molecular Formula
C11H13Cl2NO2S
SMILES
C[C@H]1CN(CCC2=C1C=C(C=C2)Cl)S(=O)(=O)Cl
InChI
InChI=1S/C11H13Cl2NO2S/c1-8-7-14(17(13,15)16)5-4-9-2-3-10(12)6-11(8)9/h2-3,6,8H,4-5,7H2,1H3/t8-/m0/s1
InChIKey
XMUIBOXTQFISLW-QMMMGPOBSA-N
Compound name
(5R)-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-sulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

293.0044 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.01168 156.2
[M+Na]+ 315.99362 165.7
[M-H]- 291.99712 160.0
[M+NH4]+ 311.03822 172.8
[M+K]+ 331.96756 165.1
[M+H-H2O]+ 276.00166 151.3
[M+HCOO]- 338.00260 160.7
[M+CH3COO]- 352.01825 197.3
[M+Na-2H]- 313.97907 159.0
[M]+ 293.00385 156.9
[M]- 293.00495 156.9
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

No patent data available for this compound.