CID 18351187

(pyridin-3-yl)methyl chloroformate hydrochloride

Structural Information

Molecular Formula

C₇H₆ClNO₂

SMILES

C1=CC(=CN=C1)COC(=O)Cl

InChI

InChI=1S/C7H6ClNO2/c8-7(10)11-5-6-2-1-3-9-4-6/h1-4H,5H2

InChIKey

RMDRDKGNLXKQEA-UHFFFAOYSA-N

Compound name

pyridin-3-ylmethyl carbonochloridate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 23
Patents: 171.00871 Da
Monoisotopic Mass: 1.6
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]+	172.015986	129.6
[M+Na]+	193.997928	138.7
[M-H]-	170.001434	132.0
[M+NH4]+	189.042533	149.4
[M+K]+	209.971868	136.2
[M+H-H2O]+	154.005970	124.0
[M+HCOO]-	216.006911	148.7
[M+CH3COO]-	230.022561	175.1
[M+Na-2H]-	191.983376	137.4
[M]+	171.00816142	132.7
[M]-	171.00925858	132.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe