CID 89487

3-methyl-2-cyclohexen-1-ol

Structural Information

Molecular Formula

C₇H₁₂O

SMILES

CC1=CC(CCC1)O

InChI

InChI=1S/C7H12O/c1-6-3-2-4-7(8)5-6/h5,7-8H,2-4H2,1H3

InChIKey

XNDZQQSKSQTQQD-UHFFFAOYSA-N

Compound name

3-methylcyclohex-2-en-1-ol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 7002
Patents: 112.08881 Da
Monoisotopic Mass: 0.9
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]+	113.096086	121.7
[M+Na]+	135.078028	128.4
[M-H]-	111.081534	123.9
[M+NH4]+	130.122633	144.0
[M+K]+	151.051968	127.2
[M+H-H2O]+	95.086070	117.1
[M+HCOO]-	157.087011	142.8
[M+CH3COO]-	171.102661	166.4
[M+Na-2H]-	133.063476	127.9
[M]+	112.08826142	117.9
[M]-	112.08935858	117.9

Literature stripe

literature stripe

Patent stripe

patents stripe