CID 570705

1,2,4-trimethylenecyclohexane

Structural Information

Molecular Formula
C9H12
SMILES
C=C1CCC(=C)C(=C)C1
InChI
InChI=1S/C9H12/c1-7-4-5-8(2)9(3)6-7/h1-6H2
InChIKey
AMBNQWVPTPHADI-UHFFFAOYSA-N
Compound name
1,2,4-trimethylidenecyclohexane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

38
Patents

120.0939 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 121.101176 123.1
[M+Na]+ 143.083118 130.2
[M-H]- 119.086624 126.6
[M+NH4]+ 138.127723 145.9
[M+K]+ 159.057058 127.4
[M+H-H2O]+ 103.091160 118.7
[M+HCOO]- 165.092101 144.0
[M+CH3COO]- 179.107751 172.0
[M+Na-2H]- 141.068566 127.3
[M]+ 120.09335142 117.4
[M]- 120.09444858 117.4
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