CID 3016079

39481-55-5

Structural Information

Molecular Formula

C₁₇H₁₆ClNOS

SMILES

CC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2CCCCl

InChI

InChI=1S/C17H16ClNOS/c1-12(20)13-7-8-17-15(11-13)19(10-4-9-18)14-5-2-3-6-16(14)21-17/h2-3,5-8,11H,4,9-10H2,1H3

InChIKey

LSYMJLKGKFWMLP-UHFFFAOYSA-N

Compound name

1-[10-(3-chloropropyl)phenothiazin-2-yl]ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15
Patents: 317.06412 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]+	318.071396	168.3
[M+Na]+	340.053338	177.5
[M-H]-	316.056844	172.0
[M+NH4]+	335.097943	185.3
[M+K]+	356.027278	170.7
[M+H-H2O]+	300.061380	161.8
[M+HCOO]-	362.062321	176.9
[M+CH3COO]-	376.077971	179.2
[M+Na-2H]-	338.038786	171.5
[M]+	317.06357142	173.3
[M]-	317.06466858	173.3

Literature stripe

literature stripe

Patent stripe

patents stripe