CID 5744069

89928-74-5

Structural Information

Molecular Formula
C22H23ClN2O2
SMILES
CCN(CC)CCOC(=O)C1=C(C2=CC=CC=C2C(=N1)Cl)C3=CC=CC=C3
InChI
InChI=1S/C22H23ClN2O2/c1-3-25(4-2)14-15-27-22(26)20-19(16-10-6-5-7-11-16)17-12-8-9-13-18(17)21(23)24-20/h5-13H,3-4,14-15H2,1-2H3
InChIKey
JWVHNABPYQJIBJ-UHFFFAOYSA-N
Compound name
2-(diethylamino)ethyl 1-chloro-4-phenylisoquinoline-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

382.1448 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.15208 192.4
[M+Na]+ 405.13402 199.4
[M-H]- 381.13752 199.1
[M+NH4]+ 400.17862 204.8
[M+K]+ 421.10796 193.6
[M+H-H2O]+ 365.14206 182.6
[M+HCOO]- 427.14300 208.8
[M+CH3COO]- 441.15865 224.8
[M+Na-2H]- 403.11947 195.1
[M]+ 382.14425 198.8
[M]- 382.14535 198.8
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

No patent data available for this compound.