CID 21119249

Schembl7608822

Structural Information

Molecular Formula

C₁₀H₁₈O₂

SMILES

CC(=O)OCC1(CCCCC1)C

InChI

InChI=1S/C10H18O2/c1-9(11)12-8-10(2)6-4-3-5-7-10/h3-8H2,1-2H3

InChIKey

QWFFCQPCSPVBQO-UHFFFAOYSA-N

Compound name

(1-methylcyclohexyl)methyl acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 10
Patents: 170.13068 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]+	171.137956	139.4
[M+Na]+	193.119898	144.3
[M-H]-	169.123404	142.2
[M+NH4]+	188.164503	161.6
[M+K]+	209.093838	144.0
[M+H-H2O]+	153.127940	134.5
[M+HCOO]-	215.128881	159.0
[M+CH3COO]-	229.144531	178.3
[M+Na-2H]-	191.105346	144.0
[M]+	170.13013142	137.1
[M]-	170.13122858	137.1

Literature stripe

literature stripe

Patent stripe

patents stripe