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]+ 204.03250 139.8
[M+Na]+ 226.01444 150.0
[M-H]- 202.01794 142.0
[M+NH4]+ 221.05904 159.5
[M+K]+ 241.98838 148.1
[M+H-H2O]+ 186.02248 135.1
[M+HCOO]- 248.02342 156.5
[M+CH3COO]- 262.03907 178.4
[M+Na-2H]- 223.99989 141.4
[M]+ 203.02467 143.9
[M]- 203.02577 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.