CID 6879062

478254-06-7

Structural Information

Molecular Formula
C16H10ClF3N4S
SMILES
C1=CC=C(C(=C1)/C=N/N2C(=NNC2=S)C3=CC=CC=C3Cl)C(F)(F)F
InChI
InChI=1S/C16H10ClF3N4S/c17-13-8-4-2-6-11(13)14-22-23-15(25)24(14)21-9-10-5-1-3-7-12(10)16(18,19)20/h1-9H,(H,23,25)/b21-9+
InChIKey
ICCXHHPZENPFGO-ZVBGSRNCSA-N
Compound name
3-(2-chlorophenyl)-4-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

382.02667 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.03395 182.6
[M+Na]+ 405.01589 194.9
[M-H]- 381.01939 185.7
[M+NH4]+ 400.06049 193.7
[M+K]+ 420.98983 184.9
[M+H-H2O]+ 365.02393 171.1
[M+HCOO]- 427.02487 191.5
[M+CH3COO]- 441.04052 192.2
[M+Na-2H]- 403.00134 182.5
[M]+ 382.02612 182.4
[M]- 382.02722 182.4
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.