CID 198929

1-piperazineethanol, 4-(1-(2-chloro-10-phenothiazinyl)-2-propyl)-, 3,4,5-trimethoxybenzoate

Structural Information

Molecular Formula
C31H36ClN3O5S
SMILES
CC(CN1C2=CC=CC=C2SC3=C1C=C(C=C3)Cl)N4CCN(CC4)CCOC(=O)C5=CC(=C(C(=C5)OC)OC)OC
InChI
InChI=1S/C31H36ClN3O5S/c1-21(20-35-24-7-5-6-8-28(24)41-29-10-9-23(32)19-25(29)35)34-13-11-33(12-14-34)15-16-40-31(36)22-17-26(37-2)30(39-4)27(18-22)38-3/h5-10,17-19,21H,11-16,20H2,1-4H3
InChIKey
NYDGBTCXTKAFNE-UHFFFAOYSA-N
Compound name
2-[4-[1-(2-chlorophenothiazin-10-yl)propan-2-yl]piperazin-1-yl]ethyl 3,4,5-trimethoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

597.2064 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 598.21368 239.5
[M+Na]+ 620.19562 243.0
[M-H]- 596.19912 244.5
[M+NH4]+ 615.24022 240.7
[M+K]+ 636.16956 237.4
[M+H-H2O]+ 580.20366 226.9
[M+HCOO]- 642.20460 238.4
[M+CH3COO]- 656.22025 242.8
[M+Na-2H]- 618.18107 235.7
[M]+ 597.20585 246.7
[M]- 597.20695 246.7
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.