CID 3406523

327974-46-9

Structural Information

Molecular Formula
C12H17N3O2S
SMILES
C1CCC(=NCC1)NS(=O)(=O)C2=CC=CC(=C2)N
InChI
InChI=1S/C12H17N3O2S/c13-10-5-4-6-11(9-10)18(16,17)15-12-7-2-1-3-8-14-12/h4-6,9H,1-3,7-8,13H2,(H,14,15)
InChIKey
FCCFKSSINOQFBI-UHFFFAOYSA-N
Compound name
3-amino-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

267.10416 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.11144 160.3
[M+Na]+ 290.09338 163.8
[M-H]- 266.09688 165.6
[M+NH4]+ 285.13798 173.5
[M+K]+ 306.06732 165.3
[M+H-H2O]+ 250.10142 152.3
[M+HCOO]- 312.10236 175.9
[M+CH3COO]- 326.11801 196.7
[M+Na-2H]- 288.07883 163.7
[M]+ 267.10361 154.1
[M]- 267.10471 154.1
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.