CID 519872

Santolina triene

Structural Information

Molecular Formula

C₁₀H₁₆

SMILES

CC(=CC(C=C)C(=C)C)C

InChI

InChI=1S/C10H16/c1-6-10(9(4)5)7-8(2)3/h6-7,10H,1,4H2,2-3,5H3

InChIKey

ZQGDEJAPCUGBRH-UHFFFAOYSA-N

Compound name

3-ethenyl-2,5-dimethylhexa-1,4-diene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 47
Patents: 136.1252 Da
Monoisotopic Mass: 4.2
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]+	137.132476	132.2
[M+Na]+	159.114418	138.2
[M-H]-	135.117924	132.4
[M+NH4]+	154.159023	154.1
[M+K]+	175.088358	136.6
[M+H-H2O]+	119.122460	128.0
[M+HCOO]-	181.123401	152.4
[M+CH3COO]-	195.139051	178.5
[M+Na-2H]-	157.099866	133.8
[M]+	136.12465142	131.0
[M]-	136.12574858	131.0

Literature stripe

literature stripe

Patent stripe

patents stripe