CID 3016159

40051-30-7

Structural Information

Molecular Formula

C₁₆H₁₆ClNO₂S₂

SMILES

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

InChI

InChI=1S/C16H16ClNO2S2/c1-22(19,20)12-7-8-16-14(11-12)18(10-4-9-17)13-5-2-3-6-15(13)21-16/h2-3,5-8,11H,4,9-10H2,1H3

InChIKey

QQAJFUSAULHWQR-UHFFFAOYSA-N

Compound name

10-(3-chloropropyl)-2-methylsulfonylphenothiazine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 353.0311 Da
Monoisotopic Mass: 4.4
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]+	354.03838	174.1
[M+Na]+	376.02032	184.2
[M-H]-	352.02382	177.7
[M+NH4]+	371.06492	189.9
[M+K]+	391.99426	176.8
[M+H-H2O]+	336.02836	168.7
[M+HCOO]-	398.02930	177.7
[M+CH3COO]-	412.04495	184.4
[M+Na-2H]-	374.00577	178.7
[M]+	353.03055	180.5
[M]-	353.03165	180.5

Literature stripe

literature stripe

Patent stripe

patents stripe