CID 73094

N-[(1s)-5-amino-1-(chloroacetyl)pentyl]-4-methylbenzenesulfonamide

Structural Information

Molecular Formula
C14H21ClN2O3S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N[C@@H](CCCCN)C(=O)CCl
InChI
InChI=1S/C14H21ClN2O3S/c1-11-5-7-12(8-6-11)21(19,20)17-13(14(18)10-15)4-2-3-9-16/h5-8,13,17H,2-4,9-10,16H2,1H3/t13-/m0/s1
InChIKey
RDFCSSHDJSZMTQ-ZDUSSCGKSA-N
Compound name
N-[(3S)-7-amino-1-chloro-2-oxoheptan-3-yl]-4-methylbenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

433
References

5169
Patents

332.09613 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.10341 174.9
[M+Na]+ 355.08535 180.1
[M-H]- 331.08885 177.4
[M+NH4]+ 350.12995 189.0
[M+K]+ 371.05929 174.8
[M+H-H2O]+ 315.09339 168.8
[M+HCOO]- 377.09433 186.8
[M+CH3COO]- 391.10998 210.0
[M+Na-2H]- 353.07080 174.9
[M]+ 332.09558 178.9
[M]- 332.09668 178.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe