CID 871222

2-methyl-5-(piperidin-1-ylsulfonyl)benzoic acid

Structural Information

Molecular Formula
C13H17NO4S
SMILES
CC1=C(C=C(C=C1)S(=O)(=O)N2CCCCC2)C(=O)O
InChI
InChI=1S/C13H17NO4S/c1-10-5-6-11(9-12(10)13(15)16)19(17,18)14-7-3-2-4-8-14/h5-6,9H,2-4,7-8H2,1H3,(H,15,16)
InChIKey
VWAYHOTULMZDBG-UHFFFAOYSA-N
Compound name
2-methyl-5-piperidin-1-ylsulfonylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
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 161.8
[M+Na]+ 306.07705 171.9
[M+NH4]+ 301.12165 168.0
[M+K]+ 322.05099 166.0
[M-H]- 282.08055 162.6
[M+Na-2H]- 304.06250 166.4
[M]+ 283.08728 163.6
[M]- 283.08838 163.6
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