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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.14338 182.7
[M+Na]+ 360.12532 192.8
[M-H]- 336.12882 188.3
[M+NH4]+ 355.16992 193.4
[M+K]+ 376.09926 184.8
[M+H-H2O]+ 320.13336 172.8
[M+HCOO]- 382.13430 197.6
[M+CH3COO]- 396.14995 192.7
[M+Na-2H]- 358.11077 184.4
[M]+ 337.13555 184.1
[M]- 337.13665 184.1
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.