CID 66080

2,4-dimethyl-1,3-pentadiene

Structural Information

Molecular Formula
C7H12
SMILES
CC(=CC(=C)C)C
InChI
InChI=1S/C7H12/c1-6(2)5-7(3)4/h5H,1H2,2-4H3
InChIKey
CMSUNVGIWAFNBG-UHFFFAOYSA-N
Compound name
2,4-dimethylpenta-1,3-diene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

2311
Patents

96.0939 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 97.101176 120.1
[M+Na]+ 119.083118 127.2
[M-H]- 95.086624 120.6
[M+NH4]+ 114.127723 143.7
[M+K]+ 135.057058 126.6
[M+H-H2O]+ 79.091160 116.3
[M+HCOO]- 141.092101 142.0
[M+CH3COO]- 155.107751 169.5
[M+Na-2H]- 117.068566 124.5
[M]+ 96.09335142 119.0
[M]- 96.09444858 119.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe