CID 6880297

497824-00-7

Structural Information

Molecular Formula
C17H17N5OS
SMILES
CCCOC1=CC=C(C=C1)/C=N/N2C(=NNC2=S)C3=CC=CC=N3
InChI
InChI=1S/C17H17N5OS/c1-2-11-23-14-8-6-13(7-9-14)12-19-22-16(20-21-17(22)24)15-5-3-4-10-18-15/h3-10,12H,2,11H2,1H3,(H,21,24)/b19-12+
InChIKey
LBATXJYZNSGIKH-XDHOZWIPSA-N
Compound name
4-[(E)-(4-propoxyphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

339.1154 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.12268 178.7
[M+Na]+ 362.10462 188.6
[M-H]- 338.10812 184.0
[M+NH4]+ 357.14922 189.0
[M+K]+ 378.07856 180.8
[M+H-H2O]+ 322.11266 168.2
[M+HCOO]- 384.11360 195.7
[M+CH3COO]- 398.12925 188.8
[M+Na-2H]- 360.09007 180.3
[M]+ 339.11485 181.6
[M]- 339.11595 181.6
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.