CID 6859374

478255-46-8

Structural Information

Molecular Formula
C16H13ClN4S
SMILES
CC1=CC(=CC=C1)/C=N/N2C(=NNC2=S)C3=CC(=CC=C3)Cl
InChI
InChI=1S/C16H13ClN4S/c1-11-4-2-5-12(8-11)10-18-21-15(19-20-16(21)22)13-6-3-7-14(17)9-13/h2-10H,1H3,(H,20,22)/b18-10+
InChIKey
CMQIZGPHLQDLQM-VCHYOVAHSA-N
Compound name
3-(3-chlorophenyl)-4-[(E)-(3-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

328.05493 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.06221 174.9
[M+Na]+ 351.04415 191.3
[M+NH4]+ 346.08875 183.1
[M+K]+ 367.01809 181.6
[M-H]- 327.04765 180.5
[M+Na-2H]- 349.02960 184.6
[M]+ 328.05438 179.6
[M]- 328.05548 179.6
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.