CID 5364732

3-methyl-3-heptene

Structural Information

Molecular Formula
C8H16
SMILES
CCC/C=C(\C)/CC
InChI
InChI=1S/C8H16/c1-4-6-7-8(3)5-2/h7H,4-6H2,1-3H3/b8-7+
InChIKey
AAUHUDBDDBJONC-BQYQJAHWSA-N
Compound name
(E)-3-methylhept-3-ene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

509
Patents

112.1252 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 113.132476 126.5
[M+Na]+ 135.114418 133.1
[M-H]- 111.117924 126.7
[M+NH4]+ 130.159023 149.6
[M+K]+ 151.088358 132.4
[M+H-H2O]+ 95.122460 122.3
[M+HCOO]- 157.123401 148.9
[M+CH3COO]- 171.139051 172.7
[M+Na-2H]- 133.099866 131.5
[M]+ 112.12465142 127.2
[M]- 112.12574858 127.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.