CID 56842612

37873-04-4

Structural Information

Molecular Formula
C28H24Cl2N4O2
SMILES
CC1=C(C=CC(=C1)N(CCC2=CC=CC=C2)CCOC(=O)NC3=CC(=C(C=C3)Cl)Cl)C=C(C#N)C#N
InChI
InChI=1S/C28H24Cl2N4O2/c1-20-15-25(9-7-23(20)16-22(18-31)19-32)34(12-11-21-5-3-2-4-6-21)13-14-36-28(35)33-24-8-10-26(29)27(30)17-24/h2-10,15-17H,11-14H2,1H3,(H,33,35)
InChIKey
AVSQNFLZFDIBTJ-UHFFFAOYSA-N
Compound name
2-[4-(2,2-dicyanoethenyl)-3-methyl-N-(2-phenylethyl)anilino]ethyl N-(3,4-dichlorophenyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

518.1276 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.13488 226.6
[M+Na]+ 541.11682 236.1
[M+NH4]+ 536.16142 226.2
[M+K]+ 557.09076 223.1
[M-H]- 517.12032 220.0
[M+Na-2H]- 539.10227 226.5
[M]+ 518.12705 225.3
[M]- 518.12815 225.3
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.