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]+ 218.04816 144.3
[M+Na]+ 240.03010 154.1
[M-H]- 216.03360 146.4
[M+NH4]+ 235.07470 163.5
[M+K]+ 256.00404 151.9
[M+H-H2O]+ 200.03814 139.4
[M+HCOO]- 262.03908 160.7
[M+CH3COO]- 276.05473 181.4
[M+Na-2H]- 238.01555 145.5
[M]+ 217.04033 148.7
[M]- 217.04143 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.