CID 82388886

1369235-90-4

Structural Information

Molecular Formula
C7H8ClNO4S
SMILES
CC1=C(C=C(N1)C(=O)OC)S(=O)(=O)Cl
InChI
InChI=1S/C7H8ClNO4S/c1-4-6(14(8,11)12)3-5(9-4)7(10)13-2/h3,9H,1-2H3
InChIKey
AOUKGIUTKZZYRB-UHFFFAOYSA-N
Compound name
methyl 4-chlorosulfonyl-5-methyl-1H-pyrrole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

236.98625 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.99353 145.8
[M+Na]+ 259.97547 156.7
[M-H]- 235.97897 148.2
[M+NH4]+ 255.02007 165.1
[M+K]+ 275.94941 153.0
[M+H-H2O]+ 219.98351 141.9
[M+HCOO]- 281.98445 158.0
[M+CH3COO]- 296.00010 181.5
[M+Na-2H]- 257.96092 147.1
[M]+ 236.98570 151.5
[M]- 236.98680 151.5
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

No patent data available for this compound.