CID 16780683

1-methyl-4-[(3-methylpiperidin-1-yl)sulfonyl]-1h-pyrrole-2-carboxylic acid

Structural Information

Molecular Formula
C12H18N2O4S
SMILES
CC1CCCN(C1)S(=O)(=O)C2=CN(C(=C2)C(=O)O)C
InChI
InChI=1S/C12H18N2O4S/c1-9-4-3-5-14(7-9)19(17,18)10-6-11(12(15)16)13(2)8-10/h6,8-9H,3-5,7H2,1-2H3,(H,15,16)
InChIKey
VVDVFINHBVRBOY-UHFFFAOYSA-N
Compound name
1-methyl-4-(3-methylpiperidin-1-yl)sulfonylpyrrole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

286.09872 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.10600 164.7
[M+Na]+ 309.08794 173.1
[M+NH4]+ 304.13254 169.9
[M+K]+ 325.06188 170.1
[M-H]- 285.09144 163.8
[M+Na-2H]- 307.07339 166.8
[M]+ 286.09817 165.7
[M]- 286.09927 165.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.