CID 5278342

Ethyl 4-(benzenesulfonyl)-1-methyl-pyrrole-3-carboxylate

Structural Information

Molecular Formula
C14H15NO4S
SMILES
CCOC(=O)C1=CN(C=C1S(=O)(=O)C2=CC=CC=C2)C
InChI
InChI=1S/C14H15NO4S/c1-3-19-14(16)12-9-15(2)10-13(12)20(17,18)11-7-5-4-6-8-11/h4-10H,3H2,1-2H3
InChIKey
DZYHNFVYMILWBC-UHFFFAOYSA-N
Compound name
ethyl 4-(benzenesulfonyl)-1-methylpyrrole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

293.07217 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.07945 165.8
[M+Na]+ 316.06139 175.1
[M-H]- 292.06489 172.2
[M+NH4]+ 311.10599 182.4
[M+K]+ 332.03533 171.9
[M+H-H2O]+ 276.06943 159.1
[M+HCOO]- 338.07037 183.5
[M+CH3COO]- 352.08602 196.9
[M+Na-2H]- 314.04684 166.9
[M]+ 293.07162 171.8
[M]- 293.07272 171.8
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.