CID 101416067

Vulgarole

Structural Information

Molecular Formula

C₁₂H₂₀O₃

SMILES

CC(=O)OC1C(C2CCC1(C2(C)C)C)O

InChI

InChI=1S/C12H20O3/c1-7(13)15-10-9(14)8-5-6-12(10,4)11(8,2)3/h8-10,14H,5-6H2,1-4H3

InChIKey

QRRSWTCVSAQEPQ-UHFFFAOYSA-N

Compound name

(3-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) acetate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 16
Patents: 212.14125 Da
Monoisotopic Mass: 1.9
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]+	213.14853	148.2
[M+Na]+	235.13047	155.5
[M+NH4]+	230.17507	158.9
[M+K]+	251.10441	151.2
[M-H]-	211.13397	146.9
[M+Na-2H]-	233.11592	150.3
[M]+	212.14070	148.8
[M]-	212.14180	148.8

Literature stripe

literature stripe

Patent stripe

patents stripe