CID 43244313

4-(chlorosulfonyl)-1-methyl-1h-pyrrole-2-carboxylic acid

Structural Information

Molecular Formula
C6H6ClNO4S
SMILES
CN1C=C(C=C1C(=O)O)S(=O)(=O)Cl
InChI
InChI=1S/C6H6ClNO4S/c1-8-3-4(13(7,11)12)2-5(8)6(9)10/h2-3H,1H3,(H,9,10)
InChIKey
POMZQIUIOJIHIN-UHFFFAOYSA-N
Compound name
4-chlorosulfonyl-1-methylpyrrole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

48
Patents

222.97061 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.97789 141.0
[M+Na]+ 245.95983 152.2
[M-H]- 221.96333 143.5
[M+NH4]+ 241.00443 160.8
[M+K]+ 261.93377 148.8
[M+H-H2O]+ 205.96787 137.3
[M+HCOO]- 267.96881 153.5
[M+CH3COO]- 281.98446 179.2
[M+Na-2H]- 243.94528 142.8
[M]+ 222.97006 146.4
[M]- 222.97116 146.4
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