CID 56842612

Carbamic acid, (3,4-dichlorophenyl)-, 2-((4-(2,2-dicyanoethenyl)-3-methylphenyl)(2-phenylethyl)amino)ethyl ester

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 224.1
[M+Na]+ 541.11682 232.9
[M-H]- 517.12032 228.6
[M+NH4]+ 536.16142 228.4
[M+K]+ 557.09076 223.0
[M+H-H2O]+ 501.12486 206.9
[M+HCOO]- 563.12580 229.0
[M+CH3COO]- 577.14145 256.9
[M+Na-2H]- 539.10227 219.1
[M]+ 518.12705 219.4
[M]- 518.12815 219.4
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.