CID 438621

Nsc647539

Structural Information

Molecular Formula

C₁₅H₁₁NO₃S

SMILES

C1=CC=C2C(=C1)C(=O)C3=C(N2)C=CC(=C3)SCC(=O)O

InChI

InChI=1S/C15H11NO3S/c17-14(18)8-20-9-5-6-13-11(7-9)15(19)10-3-1-2-4-12(10)16-13/h1-7H,8H2,(H,16,19)(H,17,18)

InChIKey

WFJQKCGOMANRBI-UHFFFAOYSA-N

Compound name

2-[(9-oxo-10H-acridin-2-yl)sulfanyl]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 285.04596 Da
Monoisotopic Mass: 3.1
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]+	286.053236	158.6
[M+Na]+	308.035178	169.1
[M-H]-	284.038684	160.8
[M+NH4]+	303.079783	174.5
[M+K]+	324.009118	162.6
[M+H-H2O]+	268.043220	152.1
[M+HCOO]-	330.044161	172.8
[M+CH3COO]-	344.059811	170.1
[M+Na-2H]-	306.020626	164.8
[M]+	285.04541142	162.4
[M]-	285.04650858	162.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.