CID 511629

6-[s-(2-naphthyl)thio]-5-methoxy-2-methyl-4,7-dioxobenzothiazole

Structural Information

Molecular Formula
C18H11NO3S2
SMILES
CC1=NC2=C(S1)C(=O)C(=C(C2=O)O)SC3=CC4=CC=CC=C4C=C3
InChI
InChI=1S/C18H11NO3S2/c1-9-19-13-14(20)15(21)18(16(22)17(13)23-9)24-12-7-6-10-4-2-3-5-11(10)8-12/h2-8,21H,1H3
InChIKey
YNQJKNZJKVZBOA-UHFFFAOYSA-N
Compound name
5-hydroxy-2-methyl-6-naphthalen-2-ylsulfanyl-1,3-benzothiazole-4,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

353.01804 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.02532 176.8
[M+Na]+ 376.00726 189.9
[M-H]- 352.01076 184.0
[M+NH4]+ 371.05186 193.3
[M+K]+ 391.98120 182.4
[M+H-H2O]+ 336.01530 171.3
[M+HCOO]- 398.01624 188.3
[M+CH3COO]- 412.03189 188.6
[M+Na-2H]- 373.99271 178.4
[M]+ 353.01749 183.5
[M]- 353.01859 183.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.