CID 13628610

Heptane-1,2-diyl diacetate

Structural Information

Molecular Formula

C₁₁H₂₀O₄

SMILES

CCCCCC(COC(=O)C)OC(=O)C

InChI

InChI=1S/C11H20O4/c1-4-5-6-7-11(15-10(3)13)8-14-9(2)12/h11H,4-8H2,1-3H3

InChIKey

PRVSFXXXZBBTJY-UHFFFAOYSA-N

Compound name

2-acetyloxyheptyl acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 216.13615 Da
Monoisotopic Mass: 2.4
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]+	217.143426	151.6
[M+Na]+	239.125368	156.8
[M-H]-	215.128874	151.3
[M+NH4]+	234.169973	170.2
[M+K]+	255.099308	157.4
[M+H-H2O]+	199.133410	146.1
[M+HCOO]-	261.134351	172.2
[M+CH3COO]-	275.150001	189.6
[M+Na-2H]-	237.110816	152.4
[M]+	216.13560142	157.2
[M]-	216.13669858	157.2

Literature stripe

literature stripe

Patent stripe

patents stripe