CID 570705

1,2,4-trimethylidenecyclohexane

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

31
Patents

120.0939 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 121.10118 123.1
[M+Na]+ 143.08312 130.2
[M-H]- 119.08662 126.6
[M+NH4]+ 138.12772 145.9
[M+K]+ 159.05706 127.4
[M+H-H2O]+ 103.09116 118.7
[M+HCOO]- 165.09210 144.0
[M+CH3COO]- 179.10775 172.0
[M+Na-2H]- 141.06857 127.3
[M]+ 120.09335 117.4
[M]- 120.09445 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