CID 60156

((2-chloro-9-acridinyl)thio)acetic acid

Structural Information

Molecular Formula

C₁₅H₁₀ClNO₂S

SMILES

C1=CC=C2C(=C1)C(=C3C=C(C=CC3=N2)Cl)SCC(=O)O

InChI

InChI=1S/C15H10ClNO2S/c16-9-5-6-13-11(7-9)15(20-8-14(18)19)10-3-1-2-4-12(10)17-13/h1-7H,8H2,(H,18,19)

InChIKey

KAMIHUYLAJEIII-UHFFFAOYSA-N

Compound name

2-(2-chloroacridin-9-yl)sulfanylacetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 303.0121 Da
Monoisotopic Mass: 4.3
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]+	304.019376	160.5
[M+Na]+	326.001318	172.1
[M-H]-	302.004824	164.1
[M+NH4]+	321.045923	177.6
[M+K]+	341.975258	165.2
[M+H-H2O]+	286.009360	154.8
[M+HCOO]-	348.010301	171.4
[M+CH3COO]-	362.025951	172.6
[M+Na-2H]-	323.986766	166.6
[M]+	303.01155142	167.5
[M]-	303.01264858	167.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.