CID 6859579

497824-03-0

Structural Information

Molecular Formula
C20H15N5S
SMILES
C1=CC=C(C=C1)C2=CC=C(C=C2)/C=N/N3C(=NNC3=S)C4=CC=CC=N4
InChI
InChI=1S/C20H15N5S/c26-20-24-23-19(18-8-4-5-13-21-18)25(20)22-14-15-9-11-17(12-10-15)16-6-2-1-3-7-16/h1-14H,(H,24,26)/b22-14+
InChIKey
BNBPUDDXNNDPMX-HYARGMPZSA-N
Compound name
4-[(E)-(4-phenylphenyl)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

357.10483 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.11211 183.5
[M+Na]+ 380.09405 193.9
[M-H]- 356.09755 191.9
[M+NH4]+ 375.13865 192.6
[M+K]+ 396.06799 184.1
[M+H-H2O]+ 340.10209 172.3
[M+HCOO]- 402.10303 200.6
[M+CH3COO]- 416.11868 193.4
[M+Na-2H]- 378.07950 186.0
[M]+ 357.10428 183.5
[M]- 357.10538 183.5
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.