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

383
Patents

138.04292 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe