CID 9553303

478254-58-9

Structural Information

Molecular Formula
C20H15ClN4OS
SMILES
COC1=C(C2=CC=CC=C2C=C1)/C=N/N3C(=NNC3=S)C4=CC=CC=C4Cl
InChI
InChI=1S/C20H15ClN4OS/c1-26-18-11-10-13-6-2-3-7-14(13)16(18)12-22-25-19(23-24-20(25)27)15-8-4-5-9-17(15)21/h2-12H,1H3,(H,24,27)/b22-12+
InChIKey
GGCKSKJDXLXDFR-WSDLNYQXSA-N
Compound name
3-(2-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 191.9
[M+Na]+ 417.05474 205.1
[M-H]- 393.05824 200.1
[M+NH4]+ 412.09934 203.6
[M+K]+ 433.02868 195.3
[M+H-H2O]+ 377.06278 182.4
[M+HCOO]- 439.06372 205.6
[M+CH3COO]- 453.07937 202.6
[M+Na-2H]- 415.04019 194.1
[M]+ 394.06497 198.6
[M]- 394.06607 198.6
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.