CID 135436357

618389-77-8

Structural Information

Molecular Formula
C17H12N2O3
SMILES
COC1=C(C=CC(=C1)/C=C(\C#N)/C2=NC3=CC=CC=C3O2)O
InChI
InChI=1S/C17H12N2O3/c1-21-16-9-11(6-7-14(16)20)8-12(10-18)17-19-13-4-2-3-5-15(13)22-17/h2-9,20H,1H3/b12-8+
InChIKey
NBUYXGHZLAQHCO-XYOKQWHBSA-N
Compound name
(E)-2-(1,3-benzoxazol-2-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

0
Patents

292.08478 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.09206 170.4
[M+Na]+ 315.07400 182.5
[M-H]- 291.07750 174.8
[M+NH4]+ 310.11860 183.5
[M+K]+ 331.04794 176.1
[M+H-H2O]+ 275.08204 155.8
[M+HCOO]- 337.08298 187.9
[M+CH3COO]- 351.09863 180.8
[M+Na-2H]- 313.05945 173.9
[M]+ 292.08423 168.7
[M]- 292.08533 168.7
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.