CID 1268141

19735-68-3

Structural Information

Molecular Formula

C₁₈H₁₂N₂O₂S

SMILES

CC1=CC2=C(C=C1)N=C(S2)C3=CC=C(C=C3)N4C(=O)C=CC4=O

InChI

InChI=1S/C18H12N2O2S/c1-11-2-7-14-15(10-11)23-18(19-14)12-3-5-13(6-4-12)20-16(21)8-9-17(20)22/h2-10H,1H3

InChIKey

CZQCIQYROQWOQJ-UHFFFAOYSA-N

Compound name

1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrole-2,5-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 25
Patents: 320.06195 Da
Monoisotopic Mass: 3.5
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]+	321.06923	173.0
[M+Na]+	343.05117	189.1
[M+NH4]+	338.09577	181.9
[M+K]+	359.02511	182.4
[M-H]-	319.05467	178.6
[M+Na-2H]-	341.03662	181.5
[M]+	320.06140	177.5
[M]-	320.06250	177.5

Literature stripe

literature stripe

Patent stripe

patents stripe