CID 12333094

52172-19-7

Structural Information

Molecular Formula

C₂₀H₂₄ClN₃OS

SMILES

CN1CCN(CC1)CCCN2C3=C(C=C(C=C3)O)SC4=C2C=C(C=C4)Cl

InChI

InChI=1S/C20H24ClN3OS/c1-22-9-11-23(12-10-22)7-2-8-24-17-5-4-16(25)14-20(17)26-19-6-3-15(21)13-18(19)24/h3-6,13-14,25H,2,7-12H2,1H3

InChIKey

BRUHMTGXYBUCRP-UHFFFAOYSA-N

Compound name

8-chloro-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazin-3-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 389.13287 Da
Monoisotopic Mass: 4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	390.140146	189.4
[M+Na]+	412.122088	196.8
[M-H]-	388.125594	191.0
[M+NH4]+	407.166693	199.7
[M+K]+	428.096028	188.6
[M+H-H2O]+	372.130130	180.0
[M+HCOO]-	434.131071	190.7
[M+CH3COO]-	448.146721	196.6
[M+Na-2H]-	410.107536	189.9
[M]+	389.13232142	189.8
[M]-	389.13341858	189.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.