CID 5367612

3-methyl-2,4-hexadiene

Structural Information

Molecular Formula
C7H12
SMILES
C/C=C/C(=C/C)/C
InChI
InChI=1S/C7H12/c1-4-6-7(3)5-2/h4-6H,1-3H3/b6-4+,7-5+
InChIKey
KOXWOWPVSGRFCZ-YDFGWWAZSA-N
Compound name
(2E,4E)-3-methylhexa-2,4-diene
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

2
References

580
Patents

96.0939 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 97.101176 120.2
[M+Na]+ 119.083118 127.6
[M-H]- 95.086624 120.7
[M+NH4]+ 114.127723 144.0
[M+K]+ 135.057058 126.6
[M+H-H2O]+ 79.091160 116.4
[M+HCOO]- 141.092101 143.2
[M+CH3COO]- 155.107751 168.0
[M+Na-2H]- 117.068566 125.9
[M]+ 96.09335142 119.7
[M]- 96.09444858 119.7
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