CID 362271

Nsc625882

Structural Information

Molecular Formula
C19H14N2O2S
SMILES
CC1=CC(=C(C=C1)NC2=NC3=C(S2)C(=O)C4=CC=CC=C4C3=O)C
InChI
InChI=1S/C19H14N2O2S/c1-10-7-8-14(11(2)9-10)20-19-21-15-16(22)12-5-3-4-6-13(12)17(23)18(15)24-19/h3-9H,1-2H3,(H,20,21)
InChIKey
LYWOAEKZOHLZQE-UHFFFAOYSA-N
Compound name
2-(2,4-dimethylanilino)benzo[f][1,3]benzothiazole-4,9-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

334.0776 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.08488 176.2
[M+Na]+ 357.06682 187.5
[M-H]- 333.07032 184.5
[M+NH4]+ 352.11142 193.4
[M+K]+ 373.04076 180.9
[M+H-H2O]+ 317.07486 168.9
[M+HCOO]- 379.07580 193.2
[M+CH3COO]- 393.09145 188.2
[M+Na-2H]- 355.05227 178.2
[M]+ 334.07705 180.2
[M]- 334.07815 180.2
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.