CID 159916

36803-93-7

Structural Information

Molecular Formula

C₁₇H₁₉ClN₂O₂S

SMILES

CN(C)CCCN1C2=CC(=C(C=C2SC3=C1C=C(C=C3)Cl)O)O

InChI

InChI=1S/C17H19ClN2O2S/c1-19(2)6-3-7-20-12-8-11(18)4-5-16(12)23-17-10-15(22)14(21)9-13(17)20/h4-5,8-10,21-22H,3,6-7H2,1-2H3

InChIKey

ZCBSXRWEKNAYOU-UHFFFAOYSA-N

Compound name

8-chloro-10-[3-(dimethylamino)propyl]phenothiazine-2,3-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 11
Patents: 350.08557 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]+	351.09285	175.6
[M+Na]+	373.07479	184.6
[M-H]-	349.07829	178.3
[M+NH4]+	368.11939	190.7
[M+K]+	389.04873	178.3
[M+H-H2O]+	333.08283	169.6
[M+HCOO]-	395.08377	183.6
[M+CH3COO]-	409.09942	185.7
[M+Na-2H]-	371.06024	178.2
[M]+	350.08502	181.3
[M]-	350.08612	181.3

Literature stripe

literature stripe

Patent stripe

patents stripe