CID 364768

Nsc631527

Structural Information

Molecular Formula
C17H9ClN2O2S
SMILES
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)SC(=N3)NC4=CC=CC=C4Cl
InChI
InChI=1S/C17H9ClN2O2S/c18-11-7-3-4-8-12(11)19-17-20-13-14(21)9-5-1-2-6-10(9)15(22)16(13)23-17/h1-8H,(H,19,20)
InChIKey
MWTDGRMJCUEONW-UHFFFAOYSA-N
Compound name
2-(2-chloroanilino)benzo[f][1,3]benzothiazole-4,9-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

340.00732 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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
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

No patent data available for this compound.