CID 362272

Nsc625883

Structural Information

Molecular Formula
C18H12N2O2S
SMILES
CC1=CC=C(C=C1)NC2=NC3=C(S2)C(=O)C4=CC=CC=C4C3=O
InChI
InChI=1S/C18H12N2O2S/c1-10-6-8-11(9-7-10)19-18-20-14-15(21)12-4-2-3-5-13(12)16(22)17(14)23-18/h2-9H,1H3,(H,19,20)
InChIKey
ANHRLFGGMHXEDA-UHFFFAOYSA-N
Compound name
2-(4-methylanilino)benzo[f][1,3]benzothiazole-4,9-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

320.06195 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.06923 171.2
[M+Na]+ 343.05117 182.2
[M-H]- 319.05467 179.4
[M+NH4]+ 338.09577 188.8
[M+K]+ 359.02511 175.7
[M+H-H2O]+ 303.05921 164.0
[M+HCOO]- 365.06015 188.7
[M+CH3COO]- 379.07580 183.4
[M+Na-2H]- 341.03662 174.4
[M]+ 320.06140 174.6
[M]- 320.06250 174.6
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.