CID 6878776

478255-31-1

Structural Information

Molecular Formula
C18H17ClN4OS
SMILES
CCCOC1=CC=C(C=C1)/C=N/N2C(=NNC2=S)C3=CC(=CC=C3)Cl
InChI
InChI=1S/C18H17ClN4OS/c1-2-10-24-16-8-6-13(7-9-16)12-20-23-17(21-22-18(23)25)14-4-3-5-15(19)11-14/h3-9,11-12H,2,10H2,1H3,(H,22,25)/b20-12+
InChIKey
WZFPFFSMDJOBQR-UDWIEESQSA-N
Compound name
3-(3-chlorophenyl)-4-[(E)-(4-propoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

372.08115 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.08843 186.4
[M+Na]+ 395.07037 197.1
[M-H]- 371.07387 193.0
[M+NH4]+ 390.11497 197.8
[M+K]+ 411.04431 188.2
[M+H-H2O]+ 355.07841 176.8
[M+HCOO]- 417.07935 199.6
[M+CH3COO]- 431.09500 196.6
[M+Na-2H]- 393.05582 186.2
[M]+ 372.08060 191.6
[M]- 372.08170 191.6
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.