CID 123512

Trimethyl orthobutyrate

Structural Information

Molecular Formula

C₇H₁₆O₃

SMILES

CCCC(OC)(OC)OC

InChI

InChI=1S/C7H16O3/c1-5-6-7(8-2,9-3)10-4/h5-6H2,1-4H3

InChIKey

JAFMOTJMRSZOJE-UHFFFAOYSA-N

Compound name

1,1,1-trimethoxybutane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 1139
Patents: 148.10994 Da
Monoisotopic Mass: 1.1
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]+	149.11722	132.2
[M+Na]+	171.09916	139.5
[M-H]-	147.10266	132.7
[M+NH4]+	166.14376	154.0
[M+K]+	187.07310	140.9
[M+H-H2O]+	131.10720	128.0
[M+HCOO]-	193.10814	154.9
[M+CH3COO]-	207.12379	176.5
[M+Na-2H]-	169.08461	139.6
[M]+	148.10939	137.9
[M]-	148.11049	137.9

Literature stripe

literature stripe

Patent stripe

patents stripe