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

1104
Patents

403.12018 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.127456 194.9
[M+Na]+ 426.109398 194.8
[M-H]- 402.112904 202.7
[M+NH4]+ 421.154003 201.5
[M+K]+ 442.083338 192.7
[M+H-H2O]+ 386.117440 189.6
[M+HCOO]- 448.118381 208.0
[M+CH3COO]- 462.134031 212.9
[M+Na-2H]- 424.094846 198.1
[M]+ 403.11963142 187.4
[M]- 403.12072858 187.4
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