CID 685998

Brn 5567622

Structural Information

Molecular Formula
C13H12N4OS
SMILES
CN(C)C1=CC=C(C=C1)/C=C/2\C(=O)N3C=NN=C3S2
InChI
InChI=1S/C13H12N4OS/c1-16(2)10-5-3-9(4-6-10)7-11-12(18)17-8-14-15-13(17)19-11/h3-8H,1-2H3/b11-7+
InChIKey
KYQFCTZOYUNKMC-YRNVUSSQSA-N
Compound name
(6E)-6-[[4-(dimethylamino)phenyl]methylidene]-[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

272.07318 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.08046 159.6
[M+Na]+ 295.06240 173.0
[M+NH4]+ 290.10700 167.5
[M+K]+ 311.03634 168.0
[M-H]- 271.06590 162.7
[M+Na-2H]- 293.04785 166.5
[M]+ 272.07263 162.7
[M]- 272.07373 162.7
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.