CID 371284

Nsc645361

Structural Information

Molecular Formula
C28H20N6O4
SMILES
CCOC(=O)C1=C(C(=C(C(=C1)C2=CC=C(C=C2)C3=CC(=C(C(=C3C#N)N)C#N)C(=O)OCC)C#N)N)C#N
InChI
InChI=1S/C28H20N6O4/c1-3-37-27(35)19-9-17(21(11-29)25(33)23(19)13-31)15-5-7-16(8-6-15)18-10-20(28(36)38-4-2)24(14-32)26(34)22(18)12-30/h5-10H,3-4,33-34H2,1-2H3
InChIKey
QZPHLOKQPRYHLM-UHFFFAOYSA-N
Compound name
ethyl 3-amino-5-[4-(3-amino-2,4-dicyano-5-ethoxycarbonylphenyl)phenyl]-2,4-dicyanobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

504.1546 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 505.16188 183.4
[M+Na]+ 527.14382 188.0
[M-H]- 503.14732 186.4
[M+NH4]+ 522.18842 184.5
[M+K]+ 543.11776 184.9
[M+H-H2O]+ 487.15186 174.7
[M+HCOO]- 549.15280 184.0
[M+CH3COO]- 563.16845 257.2
[M+Na-2H]- 525.12927 178.0
[M]+ 504.15405 177.9
[M]- 504.15515 177.9
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.