CID 1341463

Ak-1

Structural Information

Molecular Formula
C19H21N3O5S
SMILES
C1CCCN(CC1)S(=O)(=O)C2=CC=CC(=C2)C(=O)NC3=CC(=CC=C3)[N+](=O)[O-]
InChI
InChI=1S/C19H21N3O5S/c23-19(20-16-8-6-9-17(14-16)22(24)25)15-7-5-10-18(13-15)28(26,27)21-11-3-1-2-4-12-21/h5-10,13-14H,1-4,11-12H2,(H,20,23)
InChIKey
HAYBKCHPEBZNGW-UHFFFAOYSA-N
Compound name
3-(azepan-1-ylsulfonyl)-N-(3-nitrophenyl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

12
References

14
Patents

403.12018 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.12746 194.1
[M+Na]+ 426.10940 202.7
[M+NH4]+ 421.15400 198.6
[M+K]+ 442.08334 199.4
[M-H]- 402.11290 198.3
[M+Na-2H]- 424.09485 200.1
[M]+ 403.11963 196.6
[M]- 403.12073 196.6
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