CID 5281995

Trans-2-methyl-5-isopropylhexa-2,5-dienoic acid

Structural Information

Molecular Formula

C₁₀H₁₆O₂

SMILES

CC(C)C(=C)C/C=C(\C)/C(=O)O

InChI

InChI=1S/C10H16O2/c1-7(2)8(3)5-6-9(4)10(11)12/h6-7H,3,5H2,1-2,4H3,(H,11,12)/b9-6+

InChIKey

HZNKOKJSWBRPRJ-RMKNXTFCSA-N

Compound name

(E)-2,6-dimethyl-5-methylidenehept-2-enoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 9
Patents: 168.11504 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]+	169.12232	139.8
[M+Na]+	191.10426	145.1
[M-H]-	167.10776	138.4
[M+NH4]+	186.14886	159.5
[M+K]+	207.07820	143.9
[M+H-H2O]+	151.11230	135.4
[M+HCOO]-	213.11324	158.0
[M+CH3COO]-	227.12889	180.6
[M+Na-2H]-	189.08971	139.4
[M]+	168.11449	138.8
[M]-	168.11559	138.8

Literature stripe

literature stripe

Patent stripe

patents stripe