CID 9558465

613248-18-3

Structural Information

Molecular Formula
C22H15N5S
SMILES
C1=CC=C2C(=C1)C=C3C=CC=CC3=C2/C=N/N4C(=NNC4=S)C5=CC=CC=N5
InChI
InChI=1S/C22H15N5S/c28-22-26-25-21(20-11-5-6-12-23-20)27(22)24-14-19-17-9-3-1-7-15(17)13-16-8-2-4-10-18(16)19/h1-14H,(H,26,28)/b24-14+
InChIKey
UHHJIXZUCRCRBM-ZVHZXABRSA-N
Compound name
4-[(E)-anthracen-9-ylmethylideneamino]-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

381.10483 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.11211 189.3
[M+Na]+ 404.09405 201.9
[M-H]- 380.09755 196.8
[M+NH4]+ 399.13865 199.9
[M+K]+ 420.06799 191.3
[M+H-H2O]+ 364.10209 178.7
[M+HCOO]- 426.10303 205.3
[M+CH3COO]- 440.11868 199.3
[M+Na-2H]- 402.07950 194.8
[M]+ 381.10428 192.1
[M]- 381.10538 192.1
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.