CID 75998

2765-59-5

Structural Information

Molecular Formula

C₁₅H₁₃Cl₂NS

SMILES

C1=CC=C2C(=C1)N(C3=C(S2)C=CC(=C3)Cl)CCCCl

InChI

InChI=1S/C15H13Cl2NS/c16-8-3-9-18-12-4-1-2-5-14(12)19-15-7-6-11(17)10-13(15)18/h1-2,4-7,10H,3,8-9H2

InChIKey

SGWITRIKWQUYGZ-UHFFFAOYSA-N

Compound name

2-chloro-10-(3-chloropropyl)phenothiazine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 22
Patents: 309.0146 Da
Monoisotopic Mass: 5.7
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]+	310.02188	162.1
[M+Na]+	332.00382	172.7
[M-H]-	308.00732	165.3
[M+NH4]+	327.04842	180.1
[M+K]+	347.97776	165.1
[M+H-H2O]+	292.01186	156.6
[M+HCOO]-	354.01280	167.0
[M+CH3COO]-	368.02845	173.3
[M+Na-2H]-	329.98927	166.5
[M]+	309.01405	167.3
[M]-	309.01515	167.3

Literature stripe

literature stripe

Patent stripe

patents stripe