CID 3273476

5-(azepane-1-sulfonyl)-2-methoxyaniline

Structural Information

Molecular Formula
C13H20N2O3S
SMILES
COC1=C(C=C(C=C1)S(=O)(=O)N2CCCCCC2)N
InChI
InChI=1S/C13H20N2O3S/c1-18-13-7-6-11(10-12(13)14)19(16,17)15-8-4-2-3-5-9-15/h6-7,10H,2-5,8-9,14H2,1H3
InChIKey
XFSQZKURNBFQQB-UHFFFAOYSA-N
Compound name
5-(azepan-1-ylsulfonyl)-2-methoxyaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

5
Patents

284.11948 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.12676 163.7
[M+Na]+ 307.10870 167.0
[M-H]- 283.11220 168.8
[M+NH4]+ 302.15330 176.6
[M+K]+ 323.08264 169.1
[M+H-H2O]+ 267.11674 156.1
[M+HCOO]- 329.11768 176.8
[M+CH3COO]- 343.13333 198.8
[M+Na-2H]- 305.09415 164.7
[M]+ 284.11893 158.9
[M]- 284.12003 158.9
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