CID 135558888

478254-57-8

Structural Information

Molecular Formula
C17H15ClN4O3S
SMILES
COC1=CC(=CC(=C1O)OC)/C=N/N2C(=NNC2=S)C3=CC=CC=C3Cl
InChI
InChI=1S/C17H15ClN4O3S/c1-24-13-7-10(8-14(25-2)15(13)23)9-19-22-16(20-21-17(22)26)11-5-3-4-6-12(11)18/h3-9,23H,1-2H3,(H,21,26)/b19-9+
InChIKey
YVCQTJGIGDSAPX-DJKKODMXSA-N
Compound name
3-(2-chlorophenyl)-4-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

390.05533 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.06261 188.5
[M+Na]+ 413.04455 200.2
[M-H]- 389.04805 194.8
[M+NH4]+ 408.08915 198.8
[M+K]+ 429.01849 192.1
[M+H-H2O]+ 373.05259 179.8
[M+HCOO]- 435.05353 200.9
[M+CH3COO]- 449.06918 198.7
[M+Na-2H]- 411.03000 187.5
[M]+ 390.05478 195.2
[M]- 390.05588 195.2
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.