CID 16780683

937609-24-0

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]+ 287.105996 164.1
[M+Na]+ 309.087938 171.4
[M-H]- 285.091444 167.1
[M+NH4]+ 304.132543 178.8
[M+K]+ 325.061878 168.4
[M+H-H2O]+ 269.095980 157.8
[M+HCOO]- 331.096921 175.3
[M+CH3COO]- 345.112571 194.3
[M+Na-2H]- 307.073386 162.5
[M]+ 286.09817142 164.4
[M]- 286.09926858 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.