CID 135420902

Nsc682584

Structural Information

Molecular Formula
C17H13NO3
SMILES
CC1=CC=C(C=C1)/C(=C/C2=NC3=CC=CC=C3OC2=O)/O
InChI
InChI=1S/C17H13NO3/c1-11-6-8-12(9-7-11)15(19)10-14-17(20)21-16-5-3-2-4-13(16)18-14/h2-10,19H,1H3/b15-10-
InChIKey
LWKXKDSRUIRUIF-GDNBJRDFSA-N
Compound name
3-[(Z)-2-hydroxy-2-(4-methylphenyl)ethenyl]-1,4-benzoxazin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

0
Patents

279.08954 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.09682 162.6
[M+Na]+ 302.07876 171.9
[M-H]- 278.08226 168.7
[M+NH4]+ 297.12336 176.2
[M+K]+ 318.05270 167.7
[M+H-H2O]+ 262.08680 154.0
[M+HCOO]- 324.08774 181.9
[M+CH3COO]- 338.10339 174.5
[M+Na-2H]- 300.06421 169.1
[M]+ 279.08899 164.0
[M]- 279.09009 164.0
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.