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: 6
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]+	160.015986	128.7
[M+Na]+	181.997928	138.5
[M-H]-	158.001434	130.0
[M+NH4]+	177.042533	150.3
[M+K]+	197.971868	135.5
[M+H-H2O]+	142.005970	123.9
[M+HCOO]-	204.006911	147.2
[M+CH3COO]-	218.022561	170.6
[M+Na-2H]-	179.983376	133.2
[M]+	159.00816142	130.4
[M]-	159.00925858	130.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe