CID 98830

Refchem:468525

Structural Information

Molecular Formula

C₁₅H₁₁ClN₂S

SMILES

C1=CC=C2C(=C1)N(C3=C(S2)C=CC(=C3)Cl)CCC#N

InChI

InChI=1S/C15H11ClN2S/c16-11-6-7-15-13(10-11)18(9-3-8-17)12-4-1-2-5-14(12)19-15/h1-2,4-7,10H,3,9H2

InChIKey

BUHZIQWDEWOJBM-UHFFFAOYSA-N

Compound name

3-(2-chlorophenothiazin-10-yl)propanenitrile

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 5
References: 4
Patents: 286.03314 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]+	287.040416	165.0
[M+Na]+	309.022358	178.3
[M-H]-	285.025864	168.5
[M+NH4]+	304.066963	181.8
[M+K]+	324.996298	168.8
[M+H-H2O]+	269.030400	152.8
[M+HCOO]-	331.031341	172.5
[M+CH3COO]-	345.046991	175.4
[M+Na-2H]-	307.007806	169.5
[M]+	286.03259142	163.8
[M]-	286.03368858	163.8

Literature stripe

literature stripe

Patent stripe

patents stripe