CID 2776544

368869-88-9

Structural Information

Molecular Formula

C₉H₁₂ClNO₄S

SMILES

CCOC(=O)C1=C(C(=C(N1)C)S(=O)(=O)Cl)C

InChI

InChI=1S/C9H12ClNO4S/c1-4-15-9(12)7-5(2)8(6(3)11-7)16(10,13)14/h11H,4H2,1-3H3

InChIKey

IRBVAHDFENUACC-UHFFFAOYSA-N

Compound name

ethyl 4-chlorosulfonyl-3,5-dimethyl-1H-pyrrole-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 36
Patents: 265.01755 Da
Monoisotopic Mass: 2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	266.02483	153.9
[M+Na]+	288.00677	164.7
[M-H]-	264.01027	156.3
[M+NH4]+	283.05137	172.4
[M+K]+	303.98071	160.6
[M+H-H2O]+	248.01481	150.0
[M+HCOO]-	310.01575	165.4
[M+CH3COO]-	324.03140	188.7
[M+Na-2H]-	285.99222	153.7
[M]+	265.01700	160.7
[M]-	265.01810	160.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe