CID 2736266

3,5-dimethylisoxazole-4-isocyanate

Structural Information

Molecular Formula

C₆H₆N₂O₂

SMILES

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

InChI

InChI=1S/C6H6N2O2/c1-4-6(7-3-9)5(2)10-8-4/h1-2H3

InChIKey

JJQYAGYVYNMYGE-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 382
Patents: 138.04292 Da
Monoisotopic Mass: 2.0
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]+	139.05020	123.2
[M+Na]+	161.03214	133.9
[M-H]-	137.03564	128.5
[M+NH4]+	156.07674	145.0
[M+K]+	177.00608	134.4
[M+H-H2O]+	121.04018	117.3
[M+HCOO]-	183.04112	150.7
[M+CH3COO]-	197.05677	176.2
[M+Na-2H]-	159.01759	131.1
[M]+	138.04237	127.1
[M]-	138.04347	127.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe