CID 21403426

1052694-85-5

Structural Information

Molecular Formula
C10H8F3N3S
SMILES
C1=CC(=CC=C1CC2=NN=C(S2)N)C(F)(F)F
InChI
InChI=1S/C10H8F3N3S/c11-10(12,13)7-3-1-6(2-4-7)5-8-15-16-9(14)17-8/h1-4H,5H2,(H2,14,16)
InChIKey
DNKNUHGUGHSKKO-UHFFFAOYSA-N
Compound name
5-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4-thiadiazol-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

259.0391 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.04638 150.1
[M+Na]+ 282.02832 160.7
[M-H]- 258.03182 150.9
[M+NH4]+ 277.07292 166.5
[M+K]+ 298.00226 155.4
[M+H-H2O]+ 242.03636 140.3
[M+HCOO]- 304.03730 164.7
[M+CH3COO]- 318.05295 193.3
[M+Na-2H]- 280.01377 151.7
[M]+ 259.03855 147.4
[M]- 259.03965 147.4
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

patents stripe