CID 82404763

5-methanesulfonyl-1h-pyrrole-2-carboxylic acid

Structural Information

Molecular Formula
C6H7NO4S
SMILES
CS(=O)(=O)C1=CC=C(N1)C(=O)O
InChI
InChI=1S/C6H7NO4S/c1-12(10,11)5-3-2-4(7-5)6(8)9/h2-3,7H,1H3,(H,8,9)
InChIKey
OOYWEECLLQOIBG-UHFFFAOYSA-N
Compound name
5-methylsulfonyl-1H-pyrrole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

189.00958 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.016856 137.0
[M+Na]+ 211.998798 146.3
[M-H]- 188.002304 137.5
[M+NH4]+ 207.043403 156.2
[M+K]+ 227.972738 143.6
[M+H-H2O]+ 172.006840 132.3
[M+HCOO]- 234.007781 152.5
[M+CH3COO]- 248.023431 171.6
[M+Na-2H]- 209.984246 139.1
[M]+ 189.00903142 138.3
[M]- 189.01012858 138.3
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

patents stripe