CID 3018564

3-methoxybutyl chloroformate

Structural Information

Molecular Formula

C₆H₁₁ClO₃

SMILES

CC(CCOC(=O)Cl)OC

InChI

InChI=1S/C6H11ClO3/c1-5(9-2)3-4-10-6(7)8/h5H,3-4H2,1-2H3

InChIKey

NMDUDAGABXHCGU-UHFFFAOYSA-N

Compound name

3-methoxybutyl carbonochloridate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 24
Patents: 166.03967 Da
Monoisotopic Mass: 1.8
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]+	167.04695	131.3
[M+Na]+	189.02889	139.3
[M-H]-	165.03239	131.8
[M+NH4]+	184.07349	152.9
[M+K]+	205.00283	138.6
[M+H-H2O]+	149.03693	127.9
[M+HCOO]-	211.03787	149.7
[M+CH3COO]-	225.05352	177.1
[M+Na-2H]-	187.01434	135.7
[M]+	166.03912	136.8
[M]-	166.04022	136.8

Literature stripe

literature stripe

Patent stripe

patents stripe