CID 138980

3-heptene, 3-methyl-

Structural Information

Molecular Formula

C₈H₁₆

SMILES

CCCC=C(C)CC

InChI

InChI=1S/C8H16/c1-4-6-7-8(3)5-2/h7H,4-6H2,1-3H3

InChIKey

AAUHUDBDDBJONC-UHFFFAOYSA-N

Compound name

3-methylhept-3-ene

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 1845
Patents: 112.1252 Da
Monoisotopic Mass: 3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	113.13248	126.5
[M+Na]+	135.11442	133.1
[M-H]-	111.11792	126.7
[M+NH4]+	130.15902	149.6
[M+K]+	151.08836	132.4
[M+H-H2O]+	95.122460	122.3
[M+HCOO]-	157.12340	148.9
[M+CH3COO]-	171.13905	172.7
[M+Na-2H]-	133.09987	131.5
[M]+	112.12465	127.2
[M]-	112.12575	127.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe