CID 165759314

1-ethyl-4-methanesulfonyl-1h-pyrrole-2-carboxylic acid

Structural Information

Molecular Formula
C8H11NO4S
SMILES
CCN1C=C(C=C1C(=O)O)S(=O)(=O)C
InChI
InChI=1S/C8H11NO4S/c1-3-9-5-6(14(2,12)13)4-7(9)8(10)11/h4-5H,3H2,1-2H3,(H,10,11)
InChIKey
OGLJKXNHKYCVEG-UHFFFAOYSA-N
Compound name
1-ethyl-4-methylsulfonylpyrrole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

217.04088 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.048156 144.3
[M+Na]+ 240.030098 154.1
[M-H]- 216.033604 146.4
[M+NH4]+ 235.074703 163.5
[M+K]+ 256.004038 151.9
[M+H-H2O]+ 200.038140 139.4
[M+HCOO]- 262.039081 160.7
[M+CH3COO]- 276.054731 181.4
[M+Na-2H]- 238.015546 145.5
[M]+ 217.04033142 148.7
[M]- 217.04142858 148.7
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.