CID 52629

Isonipecotic acid, 1-(3-(2-chloro-10-phenothiazinyl)propyl)-, hydrochloride

Structural Information

Molecular Formula
C23H27ClN2O2S
SMILES
CCOC(=O)C1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl
InChI
InChI=1S/C23H27ClN2O2S/c1-2-28-23(27)17-10-14-25(15-11-17)12-5-13-26-19-6-3-4-7-21(19)29-22-9-8-18(24)16-20(22)26/h3-4,6-9,16-17H,2,5,10-15H2,1H3
InChIKey
YJPNQKQXXSKTOD-UHFFFAOYSA-N
Compound name
ethyl 1-[3-(2-chlorophenothiazin-10-yl)propyl]piperidine-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

430.14816 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.15544 199.8
[M+Na]+ 453.13738 205.1
[M-H]- 429.14088 203.4
[M+NH4]+ 448.18198 210.0
[M+K]+ 469.11132 197.9
[M+H-H2O]+ 413.14542 190.2
[M+HCOO]- 475.14636 202.3
[M+CH3COO]- 489.16201 206.6
[M+Na-2H]- 451.12283 199.2
[M]+ 430.14761 202.1
[M]- 430.14871 202.1
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

patents stripe