CID 90513

Dodecyl carbonochloridate

Structural Information

Molecular Formula

C₁₃H₂₅ClO₂

SMILES

CCCCCCCCCCCCOC(=O)Cl

InChI

InChI=1S/C13H25ClO2/c1-2-3-4-5-6-7-8-9-10-11-12-16-13(14)15/h2-12H2,1H3

InChIKey

AFPOMDNRTZLRMD-UHFFFAOYSA-N

Compound name

dodecyl carbonochloridate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 259
Patents: 248.15431 Da
Monoisotopic Mass: 6.6
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]+	249.16159	161.6
[M+Na]+	271.14353	166.9
[M-H]-	247.14703	160.7
[M+NH4]+	266.18813	180.0
[M+K]+	287.11747	163.4
[M+H-H2O]+	231.15157	156.7
[M+HCOO]-	293.15251	178.4
[M+CH3COO]-	307.16816	195.3
[M+Na-2H]-	269.12898	163.3
[M]+	248.15376	168.9
[M]-	248.15486	168.9

Literature stripe

literature stripe

Patent stripe

patents stripe