CID 509072

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

Structural Information

Molecular Formula
C12H7NO2S
SMILES
CC1=NC2=C(S1)C(=O)C3=CC=CC=C3C2=O
InChI
InChI=1S/C12H7NO2S/c1-6-13-9-10(14)7-4-2-3-5-8(7)11(15)12(9)16-6/h2-5H,1H3
InChIKey
SMADFTNSMNPBLG-UHFFFAOYSA-N
Compound name
2-methylbenzo[f][1,3]benzothiazole-4,9-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

229.01974 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.02702 145.8
[M+Na]+ 252.00896 158.3
[M-H]- 228.01246 151.3
[M+NH4]+ 247.05356 167.9
[M+K]+ 267.98290 153.8
[M+H-H2O]+ 212.01700 140.7
[M+HCOO]- 274.01794 163.1
[M+CH3COO]- 288.03359 160.0
[M+Na-2H]- 249.99441 149.6
[M]+ 229.01919 150.0
[M]- 229.02029 150.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe