CID 136572

2,3-dimethyl-1,4-pentadiene

Structural Information

Molecular Formula

C₇H₁₂

SMILES

CC(C=C)C(=C)C

InChI

InChI=1S/C7H12/c1-5-7(4)6(2)3/h5,7H,1-2H2,3-4H3

InChIKey

SOKHGJZTJQMHEW-UHFFFAOYSA-N

Compound name

2,3-dimethylpenta-1,4-diene

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 41
Patents: 96.0939 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]+	97.101176	119.9
[M+Na]+	119.083118	126.9
[M-H]-	95.086624	120.4
[M+NH4]+	114.127723	143.5
[M+K]+	135.057058	126.3
[M+H-H2O]+	79.091160	116.1
[M+HCOO]-	141.092101	141.8
[M+CH3COO]-	155.107751	170.2
[M+Na-2H]-	117.068566	124.3
[M]+	96.09335142	118.9
[M]-	96.09444858	118.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe