CID 57048

Propyl thymyl ether

Structural Information

Molecular Formula

C₁₃H₂₀O

SMILES

CCCOC1=C(C=CC(=C1)C)C(C)C

InChI

InChI=1S/C13H20O/c1-5-8-14-13-9-11(4)6-7-12(13)10(2)3/h6-7,9-10H,5,8H2,1-4H3

InChIKey

ILDNMANLKZLCQO-UHFFFAOYSA-N

Compound name

4-methyl-1-propan-2-yl-2-propoxybenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15
Patents: 192.15141 Da
Monoisotopic Mass: 4.6
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]+	193.15869	144.4
[M+Na]+	215.14063	151.8
[M-H]-	191.14413	148.1
[M+NH4]+	210.18523	164.6
[M+K]+	231.11457	150.0
[M+H-H2O]+	175.14867	138.7
[M+HCOO]-	237.14961	166.9
[M+CH3COO]-	251.16526	188.6
[M+Na-2H]-	213.12608	147.9
[M]+	192.15086	147.4
[M]-	192.15196	147.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe