CID 2776145

268748-84-1

Structural Information

Molecular Formula
C11H8N2O2
SMILES
CC1=C(C(=NO1)C2=CC=CC=C2)N=C=O
InChI
InChI=1S/C11H8N2O2/c1-8-10(12-7-14)11(13-15-8)9-5-3-2-4-6-9/h2-6H,1H3
InChIKey
PQTGYRAJPUYYOM-UHFFFAOYSA-N
Compound name
4-isocyanato-5-methyl-3-phenyl-1,2-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

66
Patents

200.05858 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.06586 140.0
[M+Na]+ 223.04780 150.0
[M-H]- 199.05130 148.2
[M+NH4]+ 218.09240 158.9
[M+K]+ 239.02174 148.5
[M+H-H2O]+ 183.05584 132.5
[M+HCOO]- 245.05678 167.4
[M+CH3COO]- 259.07243 186.9
[M+Na-2H]- 221.03325 147.4
[M]+ 200.05803 143.2
[M]- 200.05913 143.2
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