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]+ 237.993526 145.8
[M+Na]+ 259.975468 156.7
[M-H]- 235.978974 148.2
[M+NH4]+ 255.020073 165.1
[M+K]+ 275.949408 153.0
[M+H-H2O]+ 219.983510 141.9
[M+HCOO]- 281.984451 158.0
[M+CH3COO]- 296.000101 181.5
[M+Na-2H]- 257.960916 147.1
[M]+ 236.98570142 151.5
[M]- 236.98679858 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.