CID 54595773

Methyl 4-(chlorosulfonyl)-1h-pyrrole-2-carboxylate

Structural Information

Molecular Formula
C6H6ClNO4S
SMILES
COC(=O)C1=CC(=CN1)S(=O)(=O)Cl
InChI
InChI=1S/C6H6ClNO4S/c1-12-6(9)5-2-4(3-8-5)13(7,10)11/h2-3,8H,1H3
InChIKey
GDVGLPMJTJGVHQ-UHFFFAOYSA-N
Compound name
methyl 4-chlorosulfonyl-1H-pyrrole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

222.97061 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.97789 142.1
[M+Na]+ 245.95983 152.6
[M-H]- 221.96333 144.3
[M+NH4]+ 241.00443 161.7
[M+K]+ 261.93377 149.1
[M+H-H2O]+ 205.96787 138.1
[M+HCOO]- 267.96881 154.6
[M+CH3COO]- 281.98446 177.3
[M+Na-2H]- 243.94528 144.4
[M]+ 222.97006 147.0
[M]- 222.97116 147.0
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