CID 5706307

331452-78-9

Structural Information

Molecular Formula
C10H6F4N4S
SMILES
C1=CC(=CC=C1/C=N/N2C(=NNC2=S)C(F)(F)F)F
InChI
InChI=1S/C10H6F4N4S/c11-7-3-1-6(2-4-7)5-15-18-8(10(12,13)14)16-17-9(18)19/h1-5H,(H,17,19)/b15-5+
InChIKey
CBDSEJYDEMLGSQ-PJQLUOCWSA-N
Compound name
4-[(E)-(4-fluorophenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

290.02493 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.03221 156.3
[M+Na]+ 313.01415 168.4
[M-H]- 289.01765 155.3
[M+NH4]+ 308.05875 170.5
[M+K]+ 328.98809 161.5
[M+H-H2O]+ 273.02219 145.1
[M+HCOO]- 335.02313 169.4
[M+CH3COO]- 349.03878 198.4
[M+Na-2H]- 310.99960 157.4
[M]+ 290.02438 152.8
[M]- 290.02548 152.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.