CID 6433052

Brn 5004794

Structural Information

Molecular Formula
C13H9NO2
SMILES
CC1=CC=C(C=C1)C2=CC(=O)/C(=C\C#N)/O2
InChI
InChI=1S/C13H9NO2/c1-9-2-4-10(5-3-9)13-8-11(15)12(16-13)6-7-14/h2-6,8H,1H3/b12-6+
InChIKey
VJZSSZZTSZLIMZ-WUXMJOGZSA-N
Compound name
(2E)-2-[5-(4-methylphenyl)-3-oxofuran-2-ylidene]acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

211.06332 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.07060 147.0
[M+Na]+ 234.05254 159.9
[M+NH4]+ 229.09714 151.8
[M+K]+ 250.02648 151.7
[M-H]- 210.05604 143.9
[M+Na-2H]- 232.03799 150.9
[M]+ 211.06277 147.1
[M]- 211.06387 147.1
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

No patent data available for this compound.