CID 6859378

613248-25-2

Structural Information

Molecular Formula

C₁₈H₁₉N₅S

SMILES

CC(C)(C)C1=CC=C(C=C1)/C=N/N2C(=NNC2=S)C3=CC=CC=N3

InChI

InChI=1S/C18H19N5S/c1-18(2,3)14-9-7-13(8-10-14)12-20-23-16(21-22-17(23)24)15-6-4-5-11-19-15/h4-12H,1-3H3,(H,22,24)/b20-12+

InChIKey

CUPGKGBOCDGRNN-UDWIEESQSA-N

Compound name

4-[(E)-(4-tert-butylphenyl)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: 337.1361 Da
Monoisotopic Mass: 4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	338.143376	182.7
[M+Na]+	360.125318	192.8
[M-H]-	336.128824	188.3
[M+NH4]+	355.169923	193.4
[M+K]+	376.099258	184.8
[M+H-H2O]+	320.133360	172.8
[M+HCOO]-	382.134301	197.6
[M+CH3COO]-	396.149951	192.7
[M+Na-2H]-	358.110766	184.4
[M]+	337.13555142	184.1
[M]-	337.13664858	184.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.