CID 3005242

Nsc685473

Structural Information

Molecular Formula
C22H13N3O4
SMILES
C1=CC=C(C(=C1)C2=N/C(=C(/C#N)\C3=CC=C(C=C3)[N+](=O)[O-])/C4=CC=CC=C4O2)O
InChI
InChI=1S/C22H13N3O4/c23-13-18(14-9-11-15(12-10-14)25(27)28)21-17-6-2-4-8-20(17)29-22(24-21)16-5-1-3-7-19(16)26/h1-12,26H/b21-18-
InChIKey
GZZLUWFPOJQTPH-UZYVYHOESA-N
Compound name
(2E)-2-[2-(2-hydroxyphenyl)-1,3-benzoxazin-4-ylidene]-2-(4-nitrophenyl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

383.0906 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.09788 199.6
[M+Na]+ 406.07982 207.4
[M-H]- 382.08332 204.8
[M+NH4]+ 401.12442 205.4
[M+K]+ 422.05376 195.6
[M+H-H2O]+ 366.08786 186.2
[M+HCOO]- 428.08880 213.2
[M+CH3COO]- 442.10445 220.5
[M+Na-2H]- 404.06527 203.4
[M]+ 383.09005 191.1
[M]- 383.09115 191.1
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.