CID 5388466

Nsc636413

Structural Information

Molecular Formula
C12H8N2O2
SMILES
CC1=N/C(=C\C2=CC(=CC=C2)C#N)/C(=O)O1
InChI
InChI=1S/C12H8N2O2/c1-8-14-11(12(15)16-8)6-9-3-2-4-10(5-9)7-13/h2-6H,1H3/b11-6-
InChIKey
PXGKFQNSRJOPPS-WDZFZDKYSA-N
Compound name
3-[(Z)-(2-methyl-5-oxo-1,3-oxazol-4-ylidene)methyl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

212.05858 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.065856 145.0
[M+Na]+ 235.047798 156.9
[M-H]- 211.051304 150.1
[M+NH4]+ 230.092403 161.1
[M+K]+ 251.021738 152.8
[M+H-H2O]+ 195.055840 131.2
[M+HCOO]- 257.056781 164.3
[M+CH3COO]- 271.072431 197.0
[M+Na-2H]- 233.033246 148.9
[M]+ 212.05803142 141.0
[M]- 212.05912858 141.0
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

No patent data available for this compound.