CID 3598233

554404-37-4

Structural Information

Molecular Formula
C14H18ClN3O3S
SMILES
C1CCC(=NCC1)NS(=O)(=O)C2=CC=CC(=C2)NC(=O)CCl
InChI
InChI=1S/C14H18ClN3O3S/c15-10-14(19)17-11-5-4-6-12(9-11)22(20,21)18-13-7-2-1-3-8-16-13/h4-6,9H,1-3,7-8,10H2,(H,16,18)(H,17,19)
InChIKey
JVUZXGLPFQGTHH-UHFFFAOYSA-N
Compound name
2-chloro-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

343.07574 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.08302 176.4
[M+Na]+ 366.06496 180.2
[M-H]- 342.06846 181.9
[M+NH4]+ 361.10956 187.8
[M+K]+ 382.03890 181.0
[M+H-H2O]+ 326.07300 168.2
[M+HCOO]- 388.07394 187.3
[M+CH3COO]- 402.08959 207.8
[M+Na-2H]- 364.05041 178.9
[M]+ 343.07519 173.8
[M]- 343.07629 173.8
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

No patent data available for this compound.