CID 3020184

1h-pyrrole-2-sulfonic acid

Structural Information

Molecular Formula
C4H5NO3S
SMILES
C1=CNC(=C1)S(=O)(=O)O
InChI
InChI=1S/C4H5NO3S/c6-9(7,8)4-2-1-3-5-4/h1-3,5H,(H,6,7,8)
InChIKey
KKQCQCXUVZBOCL-UHFFFAOYSA-N
Compound name
1H-pyrrole-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

390
Patents

146.99901 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 148.006286 126.5
[M+Na]+ 169.988228 136.2
[M-H]- 145.991734 127.0
[M+NH4]+ 165.032833 147.4
[M+K]+ 185.962168 133.6
[M+H-H2O]+ 129.996270 121.9
[M+HCOO]- 191.997211 143.4
[M+CH3COO]- 206.012861 162.3
[M+Na-2H]- 167.973676 131.1
[M]+ 146.99846142 126.7
[M]- 146.99955858 126.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe