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 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
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.