CID 57371062

Sec-heptyl isovalerate

Structural Information

Molecular Formula

C₁₂H₂₄O₂

SMILES

CCCCCC(C)OC(=O)CC(C)C

InChI

InChI=1S/C12H24O2/c1-5-6-7-8-11(4)14-12(13)9-10(2)3/h10-11H,5-9H2,1-4H3

InChIKey

WKYOJXDCBZERAY-UHFFFAOYSA-N

Compound name

heptan-2-yl 3-methylbutanoate

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 0
References: 1
Patents: 200.17763 Da
Monoisotopic Mass: 4.1
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]+	201.184906	152.2
[M+Na]+	223.166848	156.7
[M-H]-	199.170354	151.7
[M+NH4]+	218.211453	171.6
[M+K]+	239.140788	156.6
[M+H-H2O]+	183.174890	146.9
[M+HCOO]-	245.175831	171.8
[M+CH3COO]-	259.191481	190.2
[M+Na-2H]-	221.152296	152.3
[M]+	200.17708142	156.0
[M]-	200.17817858	156.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe