CID 19965

2-methyl-1,5-hexadiene

Structural Information

Molecular Formula
C7H12
SMILES
CC(=C)CCC=C
InChI
InChI=1S/C7H12/c1-4-5-6-7(2)3/h4H,1-2,5-6H2,3H3
InChIKey
SLQMKNPIYMOEGB-UHFFFAOYSA-N
Compound name
2-methylhexa-1,5-diene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

5403
Patents

96.0939 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 97.101176 119.9
[M+Na]+ 119.083118 127.1
[M-H]- 95.086624 120.3
[M+NH4]+ 114.127723 143.5
[M+K]+ 135.057058 126.1
[M+H-H2O]+ 79.091160 116.0
[M+HCOO]- 141.092101 142.8
[M+CH3COO]- 155.107751 169.4
[M+Na-2H]- 117.068566 125.5
[M]+ 96.09335142 119.5
[M]- 96.09444858 119.5
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