CID 111351

Methyl vetivate

Structural Information

Molecular Formula

C₁₄H₂₀O₂

SMILES

CC1=C(C2CC(C1(C2)C)C(=O)OC)C(=C)C

InChI

InChI=1S/C14H20O2/c1-8(2)12-9(3)14(4)7-10(12)6-11(14)13(15)16-5/h10-11H,1,6-7H2,2-5H3

InChIKey

QGLOTHQLJUMRHT-UHFFFAOYSA-N

Compound name

methyl 1,6-dimethyl-5-prop-1-en-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 3
Patents: 220.14633 Da
Monoisotopic Mass: 2.9
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]+	221.153606	153.2
[M+Na]+	243.135548	161.7
[M-H]-	219.139054	156.6
[M+NH4]+	238.180153	179.4
[M+K]+	259.109488	159.1
[M+H-H2O]+	203.143590	150.3
[M+HCOO]-	265.144531	173.0
[M+CH3COO]-	279.160181	192.5
[M+Na-2H]-	241.120996	153.1
[M]+	220.14578142	155.7
[M]-	220.14687858	155.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe