CID 4962083

852399-74-7

Structural Information

Molecular Formula
C9H6F3N3S2
SMILES
C1=CC=C(C(=C1)C(F)(F)F)NC2=NNC(=S)S2
InChI
InChI=1S/C9H6F3N3S2/c10-9(11,12)5-3-1-2-4-6(5)13-7-14-15-8(16)17-7/h1-4H,(H,13,14)(H,15,16)
InChIKey
JMJNLAOCMSYKAE-UHFFFAOYSA-N
Compound name
5-[2-(trifluoromethyl)anilino]-3H-1,3,4-thiadiazole-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

276.9955 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.00278 149.8
[M+Na]+ 299.98472 160.9
[M-H]- 275.98822 149.4
[M+NH4]+ 295.02932 165.3
[M+K]+ 315.95866 153.2
[M+H-H2O]+ 259.99276 140.9
[M+HCOO]- 321.99370 158.6
[M+CH3COO]- 336.00935 160.6
[M+Na-2H]- 297.97017 150.5
[M]+ 276.99495 146.2
[M]- 276.99605 146.2
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.