CID 643372

Methyl 2-chloro-1h-pyrrole-3-carboxylate

Structural Information

Molecular Formula

C₆H₆ClNO₂

SMILES

COC(=O)C1=C(NC=C1)Cl

InChI

InChI=1S/C6H6ClNO2/c1-10-6(9)4-2-3-8-5(4)7/h2-3,8H,1H3

InChIKey

JJYROUBBPPVBNV-UHFFFAOYSA-N

Compound name

methyl 2-chloro-1H-pyrrole-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 159.00871 Da
Monoisotopic Mass: 1.5
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]+	160.01599	128.5
[M+Na]+	181.99793	140.2
[M+NH4]+	177.04253	136.4
[M+K]+	197.97187	136.7
[M-H]-	158.00143	128.2
[M+Na-2H]-	179.98338	133.5
[M]+	159.00816	130.1
[M]-	159.00926	130.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe