CID 130741951

1935943-85-3

Structural Information

Molecular Formula
C7H9NO4S
SMILES
CN1C=C(C=C1C(=O)O)S(=O)(=O)C
InChI
InChI=1S/C7H9NO4S/c1-8-4-5(13(2,11)12)3-6(8)7(9)10/h3-4H,1-2H3,(H,9,10)
InChIKey
MIZPDNOBWPLZJK-UHFFFAOYSA-N
Compound name
1-methyl-4-methylsulfonylpyrrole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

203.02522 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.032496 139.8
[M+Na]+ 226.014438 150.0
[M-H]- 202.017944 142.0
[M+NH4]+ 221.059043 159.5
[M+K]+ 241.988378 148.1
[M+H-H2O]+ 186.022480 135.1
[M+HCOO]- 248.023421 156.5
[M+CH3COO]- 262.039071 178.4
[M+Na-2H]- 223.999886 141.4
[M]+ 203.02467142 143.9
[M]- 203.02576858 143.9
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.