CID 6878454

478256-58-5

Structural Information

Molecular Formula
C16H12ClFN4OS
SMILES
COC1=CC=CC=C1C2=NNC(=S)N2/N=C/C3=C(C=CC=C3Cl)F
InChI
InChI=1S/C16H12ClFN4OS/c1-23-14-8-3-2-5-10(14)15-20-21-16(24)22(15)19-9-11-12(17)6-4-7-13(11)18/h2-9H,1H3,(H,21,24)/b19-9+
InChIKey
DUCRVTJLLPUYOG-DJKKODMXSA-N
Compound name
4-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

362.04044 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.04772 180.2
[M+Na]+ 385.02966 192.7
[M-H]- 361.03316 186.2
[M+NH4]+ 380.07426 192.3
[M+K]+ 401.00360 183.8
[M+H-H2O]+ 345.03770 170.3
[M+HCOO]- 407.03864 193.0
[M+CH3COO]- 421.05429 191.1
[M+Na-2H]- 383.01511 179.8
[M]+ 362.03989 184.3
[M]- 362.04099 184.3
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.