CID 481744

Chembl38693

Structural Information

Molecular Formula

C₁₄H₁₀N₂O₂S

SMILES

CC1=NC2=C(S1)C(=O)C=C(C2=O)NC3=CC=CC=C3

InChI

InChI=1S/C14H10N2O2S/c1-8-15-12-13(18)10(7-11(17)14(12)19-8)16-9-5-3-2-4-6-9/h2-7,16H,1H3

InChIKey

VZPGJVVDMFSGJH-UHFFFAOYSA-N

Compound name

5-anilino-2-methyl-1,3-benzothiazole-4,7-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 4
Patents: 270.0463 Da
Monoisotopic Mass: 3.3
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]+	271.05358	157.9
[M+Na]+	293.03552	168.5
[M-H]-	269.03902	165.3
[M+NH4]+	288.08012	176.5
[M+K]+	309.00946	163.3
[M+H-H2O]+	253.04356	151.1
[M+HCOO]-	315.04450	177.0
[M+CH3COO]-	329.06015	170.9
[M+Na-2H]-	291.02097	160.6
[M]+	270.04575	160.6
[M]-	270.04685	160.6

Literature stripe

literature stripe

Patent stripe

patents stripe