CID 59567456

5-(isocyanatomethyl)-3-methyl-1,2-oxazole

Structural Information

Molecular Formula
C6H6N2O2
SMILES
CC1=NOC(=C1)CN=C=O
InChI
InChI=1S/C6H6N2O2/c1-5-2-6(10-8-5)3-7-4-9/h2H,3H2,1H3
InChIKey
IDCDKJBEUIEYQT-UHFFFAOYSA-N
Compound name
5-(isocyanatomethyl)-3-methyl-1,2-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

138.04292 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 139.050196 123.6
[M+Na]+ 161.032138 133.3
[M-H]- 137.035644 128.4
[M+NH4]+ 156.076743 145.1
[M+K]+ 177.006078 133.9
[M+H-H2O]+ 121.040180 117.4
[M+HCOO]- 183.041121 151.0
[M+CH3COO]- 197.056771 175.1
[M+Na-2H]- 159.017586 132.1
[M]+ 138.04237142 127.1
[M]- 138.04346858 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