CID 5470077

Smr001566002

Structural Information

Molecular Formula
C23H24ClNO3
SMILES
CN(C)CC1CCC/C(=C\C2=CC=C(C=C2)OC(=O)C3=CC=C(C=C3)Cl)/C1=O
InChI
InChI=1S/C23H24ClNO3/c1-25(2)15-19-5-3-4-18(22(19)26)14-16-6-12-21(13-7-16)28-23(27)17-8-10-20(24)11-9-17/h6-14,19H,3-5,15H2,1-2H3/b18-14+
InChIKey
IABGDOXLULLEQD-NBVRZTHBSA-N
Compound name
[4-[(E)-[3-[(dimethylamino)methyl]-2-oxocyclohexylidene]methyl]phenyl] 4-chlorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

397.14447 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.15175 195.6
[M+Na]+ 420.13369 200.6
[M-H]- 396.13719 205.5
[M+NH4]+ 415.17829 207.4
[M+K]+ 436.10763 195.1
[M+H-H2O]+ 380.14173 186.3
[M+HCOO]- 442.14267 211.0
[M+CH3COO]- 456.15832 225.8
[M+Na-2H]- 418.11914 193.5
[M]+ 397.14392 196.8
[M]- 397.14502 196.8
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.