CID 177773

Daucene

Structural Information

Molecular Formula

C₁₅H₂₄

SMILES

CC1=CCC2(CCC(=C2CC1)C(C)C)C

InChI

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

InChIKey

MGMBZNCFUFRSSP-UHFFFAOYSA-N

Compound name

6,8a-dimethyl-3-propan-2-yl-2,4,5,8-tetrahydro-1H-azulene

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 4
References: 60
Patents: 204.1878 Da
Monoisotopic Mass: 3.8
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]+	205.195076	146.5
[M+Na]+	227.177018	151.6
[M-H]-	203.180524	151.9
[M+NH4]+	222.221623	169.2
[M+K]+	243.150958	151.4
[M+H-H2O]+	187.185060	142.6
[M+HCOO]-	249.186001	165.1
[M+CH3COO]-	263.201651	191.6
[M+Na-2H]-	225.162466	148.5
[M]+	204.18725142	142.3
[M]-	204.18834858	142.3

Literature stripe

literature stripe

Patent stripe

patents stripe