CID 5388468

Nsc636415

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

212.05858 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.06586 145.0
[M+Na]+ 235.04780 156.9
[M-H]- 211.05130 150.1
[M+NH4]+ 230.09240 161.1
[M+K]+ 251.02174 152.8
[M+H-H2O]+ 195.05584 131.2
[M+HCOO]- 257.05678 164.3
[M+CH3COO]- 271.07243 197.0
[M+Na-2H]- 233.03325 148.9
[M]+ 212.05803 141.0
[M]- 212.05913 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.