CID 737526

326907-67-9

Structural Information

Molecular Formula

C₁₄H₁₉NO₅S

SMILES

COC1=C(C=C(C=C1)S(=O)(=O)N2CCCCCC2)C(=O)O

InChI

InChI=1S/C14H19NO5S/c1-20-13-7-6-11(10-12(13)14(16)17)21(18,19)15-8-4-2-3-5-9-15/h6-7,10H,2-5,8-9H2,1H3,(H,16,17)

InChIKey

SKOOSLKSZKOIFG-UHFFFAOYSA-N

Compound name

5-(azepan-1-ylsulfonyl)-2-methoxybenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 0
Patents: 313.0984 Da
Monoisotopic Mass: 1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	314.105676	167.5
[M+Na]+	336.087618	170.4
[M-H]-	312.091124	171.7
[M+NH4]+	331.132223	178.9
[M+K]+	352.061558	173.1
[M+H-H2O]+	296.095660	160.5
[M+HCOO]-	358.096601	178.2
[M+CH3COO]-	372.112251	199.3
[M+Na-2H]-	334.073066	167.7
[M]+	313.09785142	164.5
[M]-	313.09894858	164.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.