CID 377877

Nsc659501

Structural Information

Molecular Formula

C₁₃H₁₀N₂O₂S

SMILES

CN=C1N(C2=C(S1)C(=O)C3=CC=CC=C3C2=O)C

InChI

InChI=1S/C13H10N2O2S/c1-14-13-15(2)9-10(16)7-5-3-4-6-8(7)11(17)12(9)18-13/h3-6H,1-2H3

InChIKey

GWLABUXKVMQBNY-UHFFFAOYSA-N

Compound name

3-methyl-2-methyliminobenzo[f][1,3]benzothiazole-4,9-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 2
Patents: 258.0463 Da
Monoisotopic Mass: 2.0
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]+	259.05358	153.6
[M+Na]+	281.03552	166.2
[M-H]-	257.03902	160.4
[M+NH4]+	276.08012	175.0
[M+K]+	297.00946	161.5
[M+H-H2O]+	241.04356	147.7
[M+HCOO]-	303.04450	172.9
[M+CH3COO]-	317.06015	167.7
[M+Na-2H]-	279.02097	157.2
[M]+	258.04575	158.8
[M]-	258.04685	158.8

Literature stripe

literature stripe

Patent stripe

patents stripe