CID 10067289

Chembl422435

Structural Information

Molecular Formula
C23H25NO3
SMILES
CN(C)CC1CCC/C(=C\C2=CC=C(C=C2)OC(=O)C3=CC=CC=C3)/C1=O
InChI
InChI=1S/C23H25NO3/c1-24(2)16-20-10-6-9-19(22(20)25)15-17-11-13-21(14-12-17)27-23(26)18-7-4-3-5-8-18/h3-5,7-8,11-15,20H,6,9-10,16H2,1-2H3/b19-15+
InChIKey
RJNHACMSPVXDTQ-XDJHFCHBSA-N
Compound name
[4-[(E)-[3-[(dimethylamino)methyl]-2-oxocyclohexylidene]methyl]phenyl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

363.18344 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.19072 188.5
[M+Na]+ 386.17266 191.8
[M-H]- 362.17616 198.2
[M+NH4]+ 381.21726 200.4
[M+K]+ 402.14660 187.8
[M+H-H2O]+ 346.18070 178.4
[M+HCOO]- 408.18164 208.4
[M+CH3COO]- 422.19729 221.1
[M+Na-2H]- 384.15811 187.6
[M]+ 363.18289 186.7
[M]- 363.18399 186.7
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.