CID 5367525

4-methyl-1,4-hexadiene

Structural Information

Molecular Formula
C7H12
SMILES
C/C=C(\C)/CC=C
InChI
InChI=1S/C7H12/c1-4-6-7(3)5-2/h4-5H,1,6H2,2-3H3/b7-5+
InChIKey
JBVMSEMQJGGOFR-FNORWQNLSA-N
Compound name
(4E)-4-methylhexa-1,4-diene
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

7204
Patents

96.0939 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 97.101176 121.6
[M+Na]+ 119.08312 132.8
[M+NH4]+ 114.12772 130.2
[M+K]+ 135.05706 126.2
[M-H]- 95.086624 121.6
[M+Na-2H]- 117.06857 126.0
[M]+ 96.093351 123.0
[M]- 96.094449 123.0
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