CID 76419358

Bicycloelemene

Structural Information

Molecular Formula

C₁₅H₂₄

SMILES

CC(=C)C1C2C(C2(C)C)CCC1(C)C=C

InChI

InChI=1S/C15H24/c1-7-15(6)9-8-11-13(14(11,4)5)12(15)10(2)3/h7,11-13H,1-2,8-9H2,3-6H3

InChIKey

LKQMMFFQYMYQOJ-UHFFFAOYSA-N

Compound name

3-ethenyl-3,7,7-trimethyl-2-prop-1-en-2-ylbicyclo[4.1.0]heptane

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 57
Patents: 204.1878 Da
Monoisotopic Mass: 5.5
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]+	205.19508	147.8
[M+Na]+	227.17702	157.1
[M-H]-	203.18052	153.2
[M+NH4]+	222.22162	167.6
[M+K]+	243.15096	154.3
[M+H-H2O]+	187.18506	144.3
[M+HCOO]-	249.18600	164.6
[M+CH3COO]-	263.20165	195.2
[M+Na-2H]-	225.16247	151.1
[M]+	204.18725	149.4
[M]-	204.18835	149.4

Literature stripe

literature stripe

Patent stripe

patents stripe