CID 76517

Isobutoxymethanol

Structural Information

Molecular Formula

C₅H₁₂O₂

SMILES

CC(C)COCO

InChI

InChI=1S/C5H12O2/c1-5(2)3-7-4-6/h5-6H,3-4H2,1-2H3

InChIKey

QONBKISCDWCHKF-UHFFFAOYSA-N

Compound name

2-methylpropoxymethanol

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 370
Patents: 104.08373 Da
Monoisotopic Mass: 0.8
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]+	105.091006	121.4
[M+Na]+	127.072948	128.4
[M-H]-	103.076454	120.5
[M+NH4]+	122.117553	143.9
[M+K]+	143.046888	128.9
[M+H-H2O]+	87.080990	117.3
[M+HCOO]-	149.081931	143.5
[M+CH3COO]-	163.097581	166.3
[M+Na-2H]-	125.058396	127.2
[M]+	104.08318142	122.6
[M]-	104.08427858	122.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe