CID 57797468

(4-isopropyltetrahydropyran-4-yl)methanol

Structural Information

Molecular Formula

C₉H₁₈O₂

SMILES

CC(C)C1(CCOCC1)CO

InChI

InChI=1S/C9H18O2/c1-8(2)9(7-10)3-5-11-6-4-9/h8,10H,3-7H2,1-2H3

InChIKey

RLOAVLHNCAUUMT-UHFFFAOYSA-N

Compound name

(4-propan-2-yloxan-4-yl)methanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 158.13068 Da
Monoisotopic Mass: 1.3
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]+	159.13796	136.5
[M+Na]+	181.11990	141.1
[M-H]-	157.12340	138.7
[M+NH4]+	176.16450	157.2
[M+K]+	197.09384	141.7
[M+H-H2O]+	141.12794	132.0
[M+HCOO]-	203.12888	153.8
[M+CH3COO]-	217.14453	174.2
[M+Na-2H]-	179.10535	142.2
[M]+	158.13013	133.4
[M]-	158.13123	133.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe