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

75
Patents

200.05858 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.065856 140.0
[M+Na]+ 223.047798 150.0
[M-H]- 199.051304 148.2
[M+NH4]+ 218.092403 158.9
[M+K]+ 239.021738 148.5
[M+H-H2O]+ 183.055840 132.5
[M+HCOO]- 245.056781 167.4
[M+CH3COO]- 259.072431 186.9
[M+Na-2H]- 221.033246 147.4
[M]+ 200.05803142 143.2
[M]- 200.05912858 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