CID 6879086

478255-47-9

Structural Information

Molecular Formula
C20H15ClN4OS
SMILES
COC1=C(C2=CC=CC=C2C=C1)/C=N/N3C(=NNC3=S)C4=CC(=CC=C4)Cl
InChI
InChI=1S/C20H15ClN4OS/c1-26-18-10-9-13-5-2-3-8-16(13)17(18)12-22-25-19(23-24-20(25)27)14-6-4-7-15(21)11-14/h2-12H,1H3,(H,24,27)/b22-12+
InChIKey
VNQLLRPXLLUHIA-WSDLNYQXSA-N
Compound name
3-(3-chlorophenyl)-4-[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

394.06552 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.07280 191.2
[M+Na]+ 417.05474 209.6
[M+NH4]+ 412.09934 199.4
[M+K]+ 433.02868 198.9
[M-H]- 393.05824 197.7
[M+Na-2H]- 415.04019 201.5
[M]+ 394.06497 196.6
[M]- 394.06607 196.6
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.