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 164.1
[M+Na]+ 309.08794 171.4
[M-H]- 285.09144 167.1
[M+NH4]+ 304.13254 178.8
[M+K]+ 325.06188 168.4
[M+H-H2O]+ 269.09598 157.8
[M+HCOO]- 331.09692 175.3
[M+CH3COO]- 345.11257 194.3
[M+Na-2H]- 307.07339 162.5
[M]+ 286.09817 164.4
[M]- 286.09927 164.4
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.