CID 6433052

97180-86-4

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]+ 212.070596 147.0
[M+Na]+ 234.052538 158.9
[M-H]- 210.056044 153.6
[M+NH4]+ 229.097143 164.5
[M+K]+ 250.026478 154.3
[M+H-H2O]+ 194.060580 134.3
[M+HCOO]- 256.061521 167.3
[M+CH3COO]- 270.077171 197.4
[M+Na-2H]- 232.037986 150.5
[M]+ 211.06277142 143.0
[M]- 211.06386858 143.0
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.