CID 572766

Isofuranogermacrene

Structural Information

Molecular Formula

C₁₅H₂₀O

SMILES

CC1=COC2=C1CC(C(C2)(C)C=C)C(=C)C

InChI

InChI=1S/C15H20O/c1-6-15(5)8-14-12(11(4)9-16-14)7-13(15)10(2)3/h6,9,13H,1-2,7-8H2,3-5H3

InChIKey

HICAMHOOTMOHPA-UHFFFAOYSA-N

Compound name

6-ethenyl-3,6-dimethyl-5-prop-1-en-2-yl-5,7-dihydro-4H-1-benzofuran

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 294
Patents: 216.15141 Da
Monoisotopic Mass: 4.6
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]+	217.158686	149.4
[M+Na]+	239.140628	157.9
[M-H]-	215.144134	154.7
[M+NH4]+	234.185233	172.2
[M+K]+	255.114568	155.0
[M+H-H2O]+	199.148670	145.2
[M+HCOO]-	261.149611	168.4
[M+CH3COO]-	275.165261	191.7
[M+Na-2H]-	237.126076	152.1
[M]+	216.15086142	149.6
[M]-	216.15195858	149.6

Literature stripe

literature stripe

Patent stripe

patents stripe