CID 289576

3,5-dimethyl-4-isoxazolecarbaldehyde

Structural Information

Molecular Formula

SMILES

CC1=C(C(=NO1)C)C=O

InChI

InChI=1S/C6H7NO2/c1-4-6(3-8)5(2)9-7-4/h3H,1-2H3

InChIKey

TVAYXKLCEILMEA-UHFFFAOYSA-N

Compound name

3,5-dimethyl-1,2-oxazole-4-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 352
Patents: 125.047676 Da
Monoisotopic Mass: 0.6
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]+	126.05495	120.0
[M+Na]+	148.03689	130.8
[M-H]-	124.04040	123.8
[M+NH4]+	143.08150	142.0
[M+K]+	164.01083	131.2
[M+H-H2O]+	108.04494	114.9
[M+HCOO]-	170.04588	144.7
[M+CH3COO]-	184.06153	170.3
[M+Na-2H]-	146.02234	127.1
[M]+	125.04713	123.6
[M]-	125.04822	123.6

Literature stripe

literature stripe

Patent stripe

patents stripe