CID 107545

4361-84-6

Structural Information

Molecular Formula
C18H23ClN2O2
SMILES
CCCCN(CCCl)C1=CC=C(C=C1)C=C(C#N)C(=O)OCC
InChI
InChI=1S/C18H23ClN2O2/c1-3-5-11-21(12-10-19)17-8-6-15(7-9-17)13-16(14-20)18(22)23-4-2/h6-9,13H,3-5,10-12H2,1-2H3
InChIKey
GNGFSYHRAPOLNI-UHFFFAOYSA-N
Compound name
ethyl 3-[4-[butyl(2-chloroethyl)amino]phenyl]-2-cyanoprop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

334.1448 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.15208 181.3
[M+Na]+ 357.13402 188.5
[M-H]- 333.13752 184.6
[M+NH4]+ 352.17862 194.7
[M+K]+ 373.10796 183.4
[M+H-H2O]+ 317.14206 168.0
[M+HCOO]- 379.14300 195.8
[M+CH3COO]- 393.15865 224.0
[M+Na-2H]- 355.11947 180.6
[M]+ 334.14425 181.8
[M]- 334.14535 181.8
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

patents stripe