CID 690607

3-(azepan-1-ylsulfonyl)benzoic acid

Structural Information

Molecular Formula
C13H17NO4S
SMILES
C1CCCN(CC1)S(=O)(=O)C2=CC=CC(=C2)C(=O)O
InChI
InChI=1S/C13H17NO4S/c15-13(16)11-6-5-7-12(10-11)19(17,18)14-8-3-1-2-4-9-14/h5-7,10H,1-4,8-9H2,(H,15,16)
InChIKey
KDJJBORBRZBZPN-UHFFFAOYSA-N
Compound name
3-(azepan-1-ylsulfonyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

8
Patents

283.08783 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.09511 161.1
[M+Na]+ 306.07705 163.9
[M-H]- 282.08055 165.2
[M+NH4]+ 301.12165 173.5
[M+K]+ 322.05099 166.0
[M+H-H2O]+ 266.08509 154.3
[M+HCOO]- 328.08603 172.0
[M+CH3COO]- 342.10168 193.3
[M+Na-2H]- 304.06250 162.1
[M]+ 283.08728 156.1
[M]- 283.08838 156.1
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