CID 13113

Chloracyzine

Structural Information

Molecular Formula

C₁₉H₂₁ClN₂OS

SMILES

CCN(CC)CCC(=O)N1C2=CC=CC=C2SC3=C1C=C(C=C3)Cl

InChI

InChI=1S/C19H21ClN2OS/c1-3-21(4-2)12-11-19(23)22-15-7-5-6-8-17(15)24-18-10-9-14(20)13-16(18)22/h5-10,13H,3-4,11-12H2,1-2H3

InChIKey

ZZKWNLZUYAGVOT-UHFFFAOYSA-N

Compound name

1-(2-chlorophenothiazin-10-yl)-3-(diethylamino)propan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 17
References: 902
Patents: 360.10632 Da
Monoisotopic Mass: 4.8
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]+	361.11360	181.2
[M+Na]+	383.09554	188.7
[M-H]-	359.09904	185.7
[M+NH4]+	378.14014	196.7
[M+K]+	399.06948	182.8
[M+H-H2O]+	343.10358	173.8
[M+HCOO]-	405.10452	190.5
[M+CH3COO]-	419.12017	219.5
[M+Na-2H]-	381.08099	183.5
[M]+	360.10577	187.5
[M]-	360.10687	187.5

Literature stripe

literature stripe

Patent stripe

patents stripe