CID 746555

4-(piperidine-1-sulfonyl)benzoic acid

Structural Information

Molecular Formula
C12H15NO4S
SMILES
C1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C12H15NO4S/c14-12(15)10-4-6-11(7-5-10)18(16,17)13-8-2-1-3-9-13/h4-7H,1-3,8-9H2,(H,14,15)
InChIKey
UQNINMUUJYRESG-UHFFFAOYSA-N
Compound name
4-piperidin-1-ylsulfonylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

51
Patents

269.07217 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.07945 157.7
[M+Na]+ 292.06139 163.2
[M-H]- 268.06489 161.1
[M+NH4]+ 287.10599 171.9
[M+K]+ 308.03533 159.9
[M+H-H2O]+ 252.06943 150.7
[M+HCOO]- 314.07037 169.4
[M+CH3COO]- 328.08602 189.2
[M+Na-2H]- 290.04684 160.0
[M]+ 269.07162 155.7
[M]- 269.07272 155.7
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