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]+ 292.096816 166.3
[M+Na]+ 314.078758 175.9
[M-H]- 290.082264 172.3
[M+NH4]+ 309.123363 179.5
[M+K]+ 330.052698 170.3
[M+H-H2O]+ 274.086800 157.5
[M+HCOO]- 336.087741 186.5
[M+CH3COO]- 350.103391 178.0
[M+Na-2H]- 312.064206 173.4
[M]+ 291.08899142 167.9
[M]- 291.09008858 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.