CID 17024867

459210-90-3

Structural Information

Molecular Formula
C5H7F3N4S
SMILES
CCSC1=NN=C(N1N)C(F)(F)F
InChI
InChI=1S/C5H7F3N4S/c1-2-13-4-11-10-3(12(4)9)5(6,7)8/h2,9H2,1H3
InChIKey
KXLLIQBVEKSPJV-UHFFFAOYSA-N
Compound name
3-ethylsulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

212.03435 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.04163 138.0
[M+Na]+ 235.02357 149.1
[M-H]- 211.02707 134.4
[M+NH4]+ 230.06817 155.2
[M+K]+ 250.99751 145.8
[M+H-H2O]+ 195.03161 128.8
[M+HCOO]- 257.03255 151.2
[M+CH3COO]- 271.04820 185.7
[M+Na-2H]- 233.00902 139.3
[M]+ 212.03380 136.0
[M]- 212.03490 136.0
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.