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]+ 291.07643 165.5
[M+Na]+ 313.05837 178.3
[M-H]- 289.06187 172.1
[M+NH4]+ 308.10297 179.0
[M+K]+ 329.03231 172.7
[M+H-H2O]+ 273.06641 151.8
[M+HCOO]- 335.06735 181.8
[M+CH3COO]- 349.08300 176.6
[M+Na-2H]- 311.04382 169.9
[M]+ 290.06860 164.6
[M]- 290.06970 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.