CID 6365525

Dimethylhexadiene

Structural Information

Molecular Formula
C8H14
SMILES
CC/C=C/C=C(C)C
InChI
InChI=1S/C8H14/c1-4-5-6-7-8(2)3/h5-7H,4H2,1-3H3/b6-5+
InChIKey
ZXLUFQJSMQSMTR-AATRIKPKSA-N
Compound name
(4E)-2-methylhepta-2,4-diene
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

455
Patents

110.10955 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 111.116826 124.9
[M+Na]+ 133.098768 131.9
[M-H]- 109.102274 125.3
[M+NH4]+ 128.143373 148.2
[M+K]+ 149.072708 130.7
[M+H-H2O]+ 93.106810 120.9
[M+HCOO]- 155.107751 147.6
[M+CH3COO]- 169.123401 171.0
[M+Na-2H]- 131.084216 130.0
[M]+ 110.10900142 124.8
[M]- 110.11009858 124.8
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