CID 5472679

1001430-41-6

Structural Information

Molecular Formula
C18H14N2O3
SMILES
COC1=C(C=C(C=C1)/C=C(\C#N)/C2=NC3=CC=CC=C3O2)OC
InChI
InChI=1S/C18H14N2O3/c1-21-16-8-7-12(10-17(16)22-2)9-13(11-19)18-20-14-5-3-4-6-15(14)23-18/h3-10H,1-2H3/b13-9+
InChIKey
NAIJMNJEEQNSCL-UKTHLTGXSA-N
Compound name
(E)-2-(1,3-benzoxazol-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

306.10043 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.10771 173.3
[M+Na]+ 329.08965 185.3
[M-H]- 305.09315 178.6
[M+NH4]+ 324.13425 186.5
[M+K]+ 345.06359 179.4
[M+H-H2O]+ 289.09769 158.1
[M+HCOO]- 351.09863 191.8
[M+CH3COO]- 365.11428 183.9
[M+Na-2H]- 327.07510 176.7
[M]+ 306.09988 173.5
[M]- 306.10098 173.5
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.