CID 5467848

Nsc659524

Structural Information

Molecular Formula
C16H14NO4S2
SMILES
CC1=C(SC2=[N+]1C(=O)/C(=C\C3=C(C(=CC=C3)OC)O)/S2)C(=O)C
InChI
InChI=1S/C16H13NO4S2/c1-8-14(9(2)18)23-16-17(8)15(20)12(22-16)7-10-5-4-6-11(21-3)13(10)19/h4-7H,1-3H3/p+1
InChIKey
NIERRLMMIRCAGA-UHFFFAOYSA-O
Compound name
(2E)-6-acetyl-2-[(2-hydroxy-3-methoxyphenyl)methylidene]-5-methyl-[1,3]thiazolo[2,3-b][1,3]thiazol-4-ium-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

348.03644 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.04372 178.6
[M+Na]+ 371.02566 189.2
[M-H]- 347.02916 185.2
[M+NH4]+ 366.07026 195.7
[M+K]+ 386.99960 178.3
[M+H-H2O]+ 331.03370 177.0
[M+HCOO]- 393.03464 189.0
[M+CH3COO]- 407.05029 200.2
[M+Na-2H]- 369.01111 176.5
[M]+ 348.03589 183.5
[M]- 348.03699 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.