CID 291987

2-methyl-1,5-heptadiene

Structural Information

Molecular Formula
C8H14
SMILES
C/C=C/CCC(=C)C
InChI
InChI=1S/C8H14/c1-4-5-6-7-8(2)3/h4-5H,2,6-7H2,1,3H3/b5-4+
InChIKey
LXKRFDPUBWVICN-SNAWJCMRSA-N
Compound name
(5E)-2-methylhepta-1,5-diene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

151
Patents

110.10955 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 111.11683 124.7
[M+Na]+ 133.09877 131.7
[M-H]- 109.10227 125.0
[M+NH4]+ 128.14337 147.9
[M+K]+ 149.07271 130.4
[M+H-H2O]+ 93.106810 120.7
[M+HCOO]- 155.10775 147.4
[M+CH3COO]- 169.12340 171.7
[M+Na-2H]- 131.08422 129.8
[M]+ 110.10900 124.7
[M]- 110.11010 124.7
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