CID 364770

Nsc631529

Structural Information

Molecular Formula

C₁₇H₉ClN₂O₂S

SMILES

C1=CC=C2C(=C1)C(=O)C3=C(C2=O)SC(=N3)NC4=CC=C(C=C4)Cl

InChI

InChI=1S/C17H9ClN2O2S/c18-9-5-7-10(8-6-9)19-17-20-13-14(21)11-3-1-2-4-12(11)15(22)16(13)23-17/h1-8H,(H,19,20)

InChIKey

REOQQQOHISDZHG-UHFFFAOYSA-N

Compound name

2-(4-chloroanilino)benzo[f][1,3]benzothiazole-4,9-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 5
Patents: 340.00732 Da
Monoisotopic Mass: 5.1
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]+	341.01460	174.3
[M+Na]+	362.99654	186.5
[M-H]-	339.00004	182.5
[M+NH4]+	358.04114	192.0
[M+K]+	378.97048	179.0
[M+H-H2O]+	323.00458	167.9
[M+HCOO]-	385.00552	187.6
[M+CH3COO]-	399.02117	186.5
[M+Na-2H]-	360.98199	177.5
[M]+	340.00677	179.6
[M]-	340.00787	179.6

Literature stripe

literature stripe

Patent stripe

patents stripe