CID 6036088

Nsc693442

Structural Information

Molecular Formula
C25H26ClNO3
SMILES
CN(C)CC1CCC/C(=C\C2=CC=C(C=C2)OC(=O)/C=C/C3=CC=C(C=C3)Cl)/C1=O
InChI
InChI=1S/C25H26ClNO3/c1-27(2)17-21-5-3-4-20(25(21)29)16-19-8-13-23(14-9-19)30-24(28)15-10-18-6-11-22(26)12-7-18/h6-16,21H,3-5,17H2,1-2H3/b15-10+,20-16+
InChIKey
NVZAFHHDEAJZNF-XRSREISPSA-N
Compound name
[4-[(E)-[3-[(dimethylamino)methyl]-2-oxocyclohexylidene]methyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

423.16013 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.16741 203.8
[M+Na]+ 446.14935 208.3
[M-H]- 422.15285 213.3
[M+NH4]+ 441.19395 214.5
[M+K]+ 462.12329 201.8
[M+H-H2O]+ 406.15739 194.2
[M+HCOO]- 468.15833 218.7
[M+CH3COO]- 482.17398 230.3
[M+Na-2H]- 444.13480 200.6
[M]+ 423.15958 204.8
[M]- 423.16068 204.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.