CID 6440993

35206-51-0

Structural Information

Molecular Formula

C₁₀H₁₈O₂

SMILES

C/C=C/C(=O)OC(C)CC(C)C

InChI

InChI=1S/C10H18O2/c1-5-6-10(11)12-9(4)7-8(2)3/h5-6,8-9H,7H2,1-4H3/b6-5+

InChIKey

VCLJLOIXTASTGU-AATRIKPKSA-N

Compound name

4-methylpentan-2-yl (E)-but-2-enoate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 305
Patents: 170.13068 Da
Monoisotopic Mass: 3.1
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]+	171.13796	141.0
[M+Na]+	193.11990	146.8
[M-H]-	169.12340	141.1
[M+NH4]+	188.16450	161.7
[M+K]+	209.09384	146.7
[M+H-H2O]+	153.12794	136.3
[M+HCOO]-	215.12888	161.6
[M+CH3COO]-	229.14453	182.6
[M+Na-2H]-	191.10535	142.4
[M]+	170.13013	143.3
[M]-	170.13123	143.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe