CID 111614

68808-70-8

Structural Information

Molecular Formula
C26H15Cl2N5O2
SMILES
C1=CC=C2C(=C1)C(=C(C#N)C(=O)NC3=CC=C(C=C3)Cl)NC2=C(C#N)C(=O)NC4=CC=C(C=C4)Cl
InChI
InChI=1S/C26H15Cl2N5O2/c27-15-5-9-17(10-6-15)31-25(34)21(13-29)23-19-3-1-2-4-20(19)24(33-23)22(14-30)26(35)32-18-11-7-16(28)8-12-18/h1-12,33H,(H,31,34)(H,32,35)
InChIKey
OOQHVIOIXRDFRK-UHFFFAOYSA-N
Compound name
2-[3-[2-(4-chloroanilino)-1-cyano-2-oxoethylidene]isoindol-1-ylidene]-N-(4-chlorophenyl)-2-cyanoacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

499.06027 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 500.06755 225.7
[M+Na]+ 522.04949 234.9
[M+NH4]+ 517.09409 224.7
[M+K]+ 538.02343 223.6
[M-H]- 498.05299 217.9
[M+Na-2H]- 520.03494 224.5
[M]+ 499.05972 223.9
[M]- 499.06082 223.9
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.