CID 137199995

Avenalumin iii

Structural Information

Molecular Formula
C18H13NO3
SMILES
C1=CC=C2C(=C1)C(=O)OC(=N2)/C=C\C=C\C3=CC=C(C=C3)O
InChI
InChI=1S/C18H13NO3/c20-14-11-9-13(10-12-14)5-1-4-8-17-19-16-7-3-2-6-15(16)18(21)22-17/h1-12,20H/b5-1+,8-4-
InChIKey
ASJBOIQMTVOWBG-UJURIKRHSA-N
Compound name
2-[(1Z,3E)-4-(4-hydroxyphenyl)buta-1,3-dienyl]-3,1-benzoxazin-4-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

291.08954 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.09682 166.3
[M+Na]+ 314.07876 175.9
[M-H]- 290.08226 172.3
[M+NH4]+ 309.12336 179.5
[M+K]+ 330.05270 170.3
[M+H-H2O]+ 274.08680 157.5
[M+HCOO]- 336.08774 186.5
[M+CH3COO]- 350.10339 178.0
[M+Na-2H]- 312.06421 173.4
[M]+ 291.08899 167.9
[M]- 291.09009 167.9
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.