CID 131752498

Avenalumin ii

Structural Information

Molecular Formula
C17H13NO3
SMILES
COC1=CC=CC(=C1)/C=C\C2=NC3=CC=CC=C3C(=O)O2
InChI
InChI=1S/C17H13NO3/c1-20-13-6-4-5-12(11-13)9-10-16-18-15-8-3-2-7-14(15)17(19)21-16/h2-11H,1H3/b10-9-
InChIKey
NODJLUIXDICTEH-KTKRTIGZSA-N
Compound name
2-[(Z)-2-(3-methoxyphenyl)ethenyl]-3,1-benzoxazin-4-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

279.08954 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.09682 162.3
[M+Na]+ 302.07876 172.4
[M-H]- 278.08226 169.7
[M+NH4]+ 297.12336 176.6
[M+K]+ 318.05270 168.5
[M+H-H2O]+ 262.08680 153.2
[M+HCOO]- 324.08774 184.1
[M+CH3COO]- 338.10339 174.9
[M+Na-2H]- 300.06421 170.3
[M]+ 279.08899 166.0
[M]- 279.09009 166.0
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.