CID 454148

10cypr-9oxo-2acridinylacoh

Structural Information

Molecular Formula

C₁₈H₁₅NO₃S

SMILES

C1CC1N2C3=C(C=C(C=C3)SCC(=O)O)C(=O)C4=CC=CC=C42

InChI

InChI=1S/C18H15NO3S/c20-17(21)10-23-12-7-8-16-14(9-12)18(22)13-3-1-2-4-15(13)19(16)11-5-6-11/h1-4,7-9,11H,5-6,10H2,(H,20,21)

InChIKey

NPQVIIUKPXVFHS-UHFFFAOYSA-N

Compound name

2-(10-cyclopropyl-9-oxoacridin-2-yl)sulfanylacetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 325.07727 Da
Monoisotopic Mass: 3.8
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]+	326.08455	170.3
[M+Na]+	348.06649	182.0
[M-H]-	324.06999	176.9
[M+NH4]+	343.11109	180.5
[M+K]+	364.04043	175.0
[M+H-H2O]+	308.07453	162.7
[M+HCOO]-	370.07547	185.4
[M+CH3COO]-	384.09112	181.2
[M+Na-2H]-	346.05194	174.6
[M]+	325.07672	177.7
[M]-	325.07782	177.7

Literature stripe

literature stripe

Patent stripe

patents stripe