CID 24846832

Brn 5573954

Structural Information

Molecular Formula
C13H11N3O2S
SMILES
CC1=NN=C2N1C(=O)/C(=C\C3=CC=C(C=C3)OC)/S2
InChI
InChI=1S/C13H11N3O2S/c1-8-14-15-13-16(8)12(17)11(19-13)7-9-3-5-10(18-2)6-4-9/h3-7H,1-2H3/b11-7+
InChIKey
SYTKCEDTMBRRRR-YRNVUSSQSA-N
Compound name
(6E)-6-[(4-methoxyphenyl)methylidene]-3-methyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

273.0572 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.06448 160.0
[M+Na]+ 296.04642 174.4
[M-H]- 272.04992 166.3
[M+NH4]+ 291.09102 178.6
[M+K]+ 312.02036 169.4
[M+H-H2O]+ 256.05446 153.3
[M+HCOO]- 318.05540 179.8
[M+CH3COO]- 332.07105 174.0
[M+Na-2H]- 294.03187 160.9
[M]+ 273.05665 167.8
[M]- 273.05775 167.8
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.