CID 6879498

478253-78-0

Structural Information

Molecular Formula
C22H17ClN4OS
SMILES
C1=CC=C(C=C1)COC2=CC=C(C=C2)/C=N/N3C(=NNC3=S)C4=CC=CC=C4Cl
InChI
InChI=1S/C22H17ClN4OS/c23-20-9-5-4-8-19(20)21-25-26-22(29)27(21)24-14-16-10-12-18(13-11-16)28-15-17-6-2-1-3-7-17/h1-14H,15H2,(H,26,29)/b24-14+
InChIKey
JFAIDFBYTNBWTH-ZVHZXABRSA-N
Compound name
3-(2-chlorophenyl)-4-[(E)-(4-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

420.08115 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.08843 198.8
[M+Na]+ 443.07037 209.2
[M-H]- 419.07387 208.2
[M+NH4]+ 438.11497 207.7
[M+K]+ 459.04431 199.0
[M+H-H2O]+ 403.07841 187.9
[M+HCOO]- 465.07935 212.0
[M+CH3COO]- 479.09500 208.1
[M+Na-2H]- 441.05582 199.1
[M]+ 420.08060 202.9
[M]- 420.08170 202.9
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.