CID 6859235

586995-39-3

Structural Information

Molecular Formula
C13H9FN4S2
SMILES
C1=CSC(=C1)/C=N/N2C(=NNC2=S)C3=CC=C(C=C3)F
InChI
InChI=1S/C13H9FN4S2/c14-10-5-3-9(4-6-10)12-16-17-13(19)18(12)15-8-11-2-1-7-20-11/h1-8H,(H,17,19)/b15-8+
InChIKey
PVVWCHNVYNJWCX-OVCLIPMQSA-N
Compound name
3-(4-fluorophenyl)-4-[(E)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

304.02527 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.03255 162.5
[M+Na]+ 327.01449 176.5
[M-H]- 303.01799 169.4
[M+NH4]+ 322.05909 178.7
[M+K]+ 342.98843 168.5
[M+H-H2O]+ 287.02253 154.6
[M+HCOO]- 349.02347 178.3
[M+CH3COO]- 363.03912 175.2
[M+Na-2H]- 324.99994 161.5
[M]+ 304.02472 165.4
[M]- 304.02582 165.4
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.