CID 757123

3-(azepane-1-sulfonyl)-4-methoxybenzoic acid

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

Adduct m/z Predicted CCS (Ų)
[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
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