CID 10065496

St 198

Structural Information

Molecular Formula
C22H26N2O
SMILES
C1CN(CC2=CC=CC=C21)CCCCNC(=O)/C=C/C3=CC=CC=C3
InChI
InChI=1S/C22H26N2O/c25-22(13-12-19-8-2-1-3-9-19)23-15-6-7-16-24-17-14-20-10-4-5-11-21(20)18-24/h1-5,8-13H,6-7,14-18H2,(H,23,25)/b13-12+
InChIKey
GQPJBOOQHWEOKT-OUKQBFOZSA-N
Compound name
(E)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-phenylprop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

16
Patents

334.2045 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.211776 182.8
[M+Na]+ 357.193718 185.5
[M-H]- 333.197224 186.8
[M+NH4]+ 352.238323 194.9
[M+K]+ 373.167658 178.9
[M+H-H2O]+ 317.201760 172.5
[M+HCOO]- 379.202701 200.5
[M+CH3COO]- 393.218351 212.9
[M+Na-2H]- 355.179166 186.3
[M]+ 334.20395142 179.7
[M]- 334.20504858 179.7
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

patents stripe