CID 7131389

872107-76-1

Structural Information

Molecular Formula
C15H21ClN2O4S
SMILES
COC1=C(C=C(C=C1)S(=O)(=O)N2CCCCCC2)NC(=O)CCl
InChI
InChI=1S/C15H21ClN2O4S/c1-22-14-7-6-12(10-13(14)17-15(19)11-16)23(20,21)18-8-4-2-3-5-9-18/h6-7,10H,2-5,8-9,11H2,1H3,(H,17,19)
InChIKey
BGQZHQYOHAZNRK-UHFFFAOYSA-N
Compound name
N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-chloroacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

360.09106 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.09834 178.6
[M+Na]+ 383.08028 182.3
[M-H]- 359.08378 183.9
[M+NH4]+ 378.12488 189.7
[M+K]+ 399.05422 183.7
[M+H-H2O]+ 343.08832 170.9
[M+HCOO]- 405.08926 187.1
[M+CH3COO]- 419.10491 209.9
[M+Na-2H]- 381.06573 179.0
[M]+ 360.09051 177.5
[M]- 360.09161 177.5
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

No patent data available for this compound.