CID 6326181

4-thujanol

Structural Information

Molecular Formula

C₁₀H₁₈O

SMILES

CC(C)[C@@]12CC[C@@]([C@@H]1C2)(C)O

InChI

InChI=1S/C10H18O/c1-7(2)10-5-4-9(3,11)8(10)6-10/h7-8,11H,4-6H2,1-3H3/t8-,9+,10-/m0/s1

InChIKey

KXSDPILWMGFJMM-AEJSXWLSSA-N

Compound name

(1R,2R,5S)-2-methyl-5-propan-2-ylbicyclo[3.1.0]hexan-2-ol

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 15
References: 2097
Patents: 154.13577 Da
Monoisotopic Mass: 2.1
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]+	155.14305	135.0
[M+Na]+	177.12499	144.7
[M-H]-	153.12849	139.4
[M+NH4]+	172.16959	157.3
[M+K]+	193.09893	143.0
[M+H-H2O]+	137.13303	132.4
[M+HCOO]-	199.13397	153.8
[M+CH3COO]-	213.14962	179.5
[M+Na-2H]-	175.11044	140.4
[M]+	154.13522	137.2
[M]-	154.13632	137.2

Literature stripe

literature stripe

Patent stripe

patents stripe