CID 757123

299181-35-4

Structural Information

Molecular Formula

C₁₄H₁₉NO₅S

SMILES

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

InChI

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

InChIKey

SSIIBIGRHVVLAP-UHFFFAOYSA-N

Compound name

3-(azepan-1-ylsulfonyl)-4-methoxybenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 10
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]+	314.10568	170.0
[M+Na]+	336.08762	177.4
[M+NH4]+	331.13222	174.7
[M+K]+	352.06156	173.5
[M-H]-	312.09112	169.9
[M+Na-2H]-	334.07307	173.5
[M]+	313.09785	171.2
[M]-	313.09895	171.2

Literature stripe

literature stripe

Patent stripe

patents stripe