CID 5320249

Alpha-ocimene

Structural Information

Molecular Formula

C₁₀H₁₆

SMILES

CC(=C)CC/C=C(\C)/C=C

InChI

InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,8H,1-2,6-7H2,3-4H3/b10-8+

InChIKey

XJPBRODHZKDRCB-CSKARUKUSA-N

Compound name

(3E)-3,7-dimethylocta-1,3,7-triene

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 5
References: 8396
Patents: 136.1252 Da
Monoisotopic Mass: 4.3
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]+	137.13248	132.4
[M+Na]+	159.11442	138.6
[M-H]-	135.11792	132.5
[M+NH4]+	154.15902	154.4
[M+K]+	175.08836	136.6
[M+H-H2O]+	119.12246	128.1
[M+HCOO]-	181.12340	153.6
[M+CH3COO]-	195.13905	177.7
[M+Na-2H]-	157.09987	135.2
[M]+	136.12465	131.8
[M]-	136.12575	131.8

Literature stripe

literature stripe

Patent stripe

patents stripe