CID 3055265

4-quinolinecarboxylic acid, 2-(10-(2-(dimethylamino)ethyl)-10h-phenothiazin-2-yl)-, ethyl ester, monohydrochloride

Structural Information

Molecular Formula
C28H27N3O2S
SMILES
CCOC(=O)C1=CC(=NC2=CC=CC=C21)C3=CC4=C(C=C3)SC5=CC=CC=C5N4CCN(C)C
InChI
InChI=1S/C28H27N3O2S/c1-4-33-28(32)21-18-23(29-22-10-6-5-9-20(21)22)19-13-14-27-25(17-19)31(16-15-30(2)3)24-11-7-8-12-26(24)34-27/h5-14,17-18H,4,15-16H2,1-3H3
InChIKey
LPTDPUMIVWTYNU-UHFFFAOYSA-N
Compound name
ethyl 2-[10-[2-(dimethylamino)ethyl]phenothiazin-2-yl]quinoline-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

469.1824 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.18968 213.1
[M+Na]+ 492.17162 219.3
[M-H]- 468.17512 219.5
[M+NH4]+ 487.21622 221.7
[M+K]+ 508.14556 212.7
[M+H-H2O]+ 452.17966 201.1
[M+HCOO]- 514.18060 223.3
[M+CH3COO]- 528.19625 220.0
[M+Na-2H]- 490.15707 215.9
[M]+ 469.18185 218.2
[M]- 469.18295 218.2
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.