CID 132344217

2137547-80-7

Structural Information

Molecular Formula
C17H22ClNO4S
SMILES
C1CCC2(CCN(C2C1)C(=O)OCC3=CC=CC=C3)CS(=O)(=O)Cl
InChI
InChI=1S/C17H22ClNO4S/c18-24(21,22)13-17-9-5-4-8-15(17)19(11-10-17)16(20)23-12-14-6-2-1-3-7-14/h1-3,6-7,15H,4-5,8-13H2
InChIKey
QVHJFANBJXVBFQ-UHFFFAOYSA-N
Compound name
benzyl 3a-(chlorosulfonylmethyl)-3,4,5,6,7,7a-hexahydro-2H-indole-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

371.0958 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.10308 185.7
[M+Na]+ 394.08502 191.6
[M-H]- 370.08852 190.9
[M+NH4]+ 389.12962 202.3
[M+K]+ 410.05896 187.1
[M+H-H2O]+ 354.09306 180.0
[M+HCOO]- 416.09400 192.1
[M+CH3COO]- 430.10965 206.3
[M+Na-2H]- 392.07047 186.9
[M]+ 371.09525 188.1
[M]- 371.09635 188.1
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.