CID 2318451

3-(azepane-1-sulfonyl)-4-chloro-benzoic acid

Structural Information

Molecular Formula
C13H16ClNO4S
SMILES
C1CCCN(CC1)S(=O)(=O)C2=C(C=CC(=C2)C(=O)O)Cl
InChI
InChI=1S/C13H16ClNO4S/c14-11-6-5-10(13(16)17)9-12(11)20(18,19)15-7-3-1-2-4-8-15/h5-6,9H,1-4,7-8H2,(H,16,17)
InChIKey
BXTRTBOJIIUKFA-UHFFFAOYSA-N
Compound name
3-(azepan-1-ylsulfonyl)-4-chlorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

2
Patents

317.04886 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.05614 167.5
[M+Na]+ 340.03808 176.3
[M+NH4]+ 335.08268 173.2
[M+K]+ 356.01202 171.4
[M-H]- 316.04158 168.0
[M+Na-2H]- 338.02353 171.8
[M]+ 317.04831 169.4
[M]- 317.04941 169.4
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