CID 5472680

Nsc720661

Structural Information

Molecular Formula
C17H10N2O3
SMILES
C1OC2=C(O1)C=C(C=C2)/C=C(\C#N)/C3=NC4=CC=CC=C4O3
InChI
InChI=1S/C17H10N2O3/c18-9-12(17-19-13-3-1-2-4-14(13)22-17)7-11-5-6-15-16(8-11)21-10-20-15/h1-8H,10H2/b12-7+
InChIKey
BPZPZKCKVQEXLM-KPKJPENVSA-N
Compound name
(E)-3-(1,3-benzodioxol-5-yl)-2-(1,3-benzoxazol-2-yl)prop-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

290.06915 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.076426 165.5
[M+Na]+ 313.058368 178.3
[M-H]- 289.061874 172.1
[M+NH4]+ 308.102973 179.0
[M+K]+ 329.032308 172.7
[M+H-H2O]+ 273.066410 151.8
[M+HCOO]- 335.067351 181.8
[M+CH3COO]- 349.083001 176.6
[M+Na-2H]- 311.043816 169.9
[M]+ 290.06860142 164.6
[M]- 290.06969858 164.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.