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

1
Patents

189.00958 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.01686 137.0
[M+Na]+ 211.99880 146.3
[M-H]- 188.00230 137.5
[M+NH4]+ 207.04340 156.2
[M+K]+ 227.97274 143.6
[M+H-H2O]+ 172.00684 132.3
[M+HCOO]- 234.00778 152.5
[M+CH3COO]- 248.02343 171.6
[M+Na-2H]- 209.98425 139.1
[M]+ 189.00903 138.3
[M]- 189.01013 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