CID 6435292

Brn 1895698

Structural Information

Molecular Formula
C20H17N3O4
SMILES
COC(=O)C(/C=C/C=C/C=N/C(=C(\C#N)/C(=O)OC)/C1=CC=CC=C1)C#N
InChI
InChI=1S/C20H17N3O4/c1-26-19(24)16(13-21)11-7-4-8-12-23-18(15-9-5-3-6-10-15)17(14-22)20(25)27-2/h3-12,16H,1-2H3/b8-4+,11-7+,18-17+,23-12?
InChIKey
UBKZULKHYJIMEX-CQSJGUHHSA-N
Compound name
methyl (3E,5E)-2-cyano-7-[(E)-2-cyano-3-methoxy-3-oxo-1-phenylprop-1-enyl]iminohepta-3,5-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

363.12192 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.12920 197.0
[M+Na]+ 386.11114 203.1
[M-H]- 362.11464 199.8
[M+NH4]+ 381.15574 204.5
[M+K]+ 402.08508 199.2
[M+H-H2O]+ 346.11918 179.9
[M+HCOO]- 408.12012 207.1
[M+CH3COO]- 422.13577 237.4
[M+Na-2H]- 384.09659 192.6
[M]+ 363.12137 189.9
[M]- 363.12247 189.9
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.