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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.10568 167.5
[M+Na]+ 336.08762 170.4
[M-H]- 312.09112 171.7
[M+NH4]+ 331.13222 178.9
[M+K]+ 352.06156 173.1
[M+H-H2O]+ 296.09566 160.5
[M+HCOO]- 358.09660 178.2
[M+CH3COO]- 372.11225 199.3
[M+Na-2H]- 334.07307 167.7
[M]+ 313.09785 164.5
[M]- 313.09895 164.5
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

No patent data available for this compound.