CID 2736266

131825-41-7

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: 373
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	125.5
[M+Na]+	161.03214	137.4
[M+NH4]+	156.07674	133.1
[M+K]+	177.00608	134.2
[M-H]-	137.03564	127.8
[M+Na-2H]-	159.01759	130.8
[M]+	138.04237	127.6
[M]-	138.04347	127.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe