CID 57049

Isopropyl thymyl ether

Structural Information

Molecular Formula

C₁₃H₂₀O

SMILES

CC1=CC(=C(C=C1)C(C)C)OC(C)C

InChI

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

InChIKey

NEDVUILHWFLOCF-UHFFFAOYSA-N

Compound name

4-methyl-1-propan-2-yl-2-propan-2-yloxybenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
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	144.2
[M+Na]+	215.14063	151.3
[M-H]-	191.14413	148.1
[M+NH4]+	210.18523	164.4
[M+K]+	231.11457	150.1
[M+H-H2O]+	175.14867	138.6
[M+HCOO]-	237.14961	165.7
[M+CH3COO]-	251.16526	189.5
[M+Na-2H]-	213.12608	146.6
[M]+	192.15086	146.6
[M]-	192.15196	146.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe