CID 6859569

497823-65-1

Structural Information

Molecular Formula
C17H17N5O3S
SMILES
COC1=CC(=C(C=C1/C=N/N2C(=NNC2=S)C3=CC=CC=N3)OC)OC
InChI
InChI=1S/C17H17N5O3S/c1-23-13-9-15(25-3)14(24-2)8-11(13)10-19-22-16(20-21-17(22)26)12-6-4-5-7-18-12/h4-10H,1-3H3,(H,21,26)/b19-10+
InChIKey
ZDJPBBOGAAIGBK-VXLYETTFSA-N
Compound name
3-pyridin-2-yl-4-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

371.10522 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.11250 186.2
[M+Na]+ 394.09444 197.1
[M-H]- 370.09794 192.3
[M+NH4]+ 389.13904 195.5
[M+K]+ 410.06838 190.6
[M+H-H2O]+ 354.10248 176.0
[M+HCOO]- 416.10342 203.4
[M+CH3COO]- 430.11907 216.2
[M+Na-2H]- 392.07989 186.6
[M]+ 371.10467 192.6
[M]- 371.10577 192.6
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.