CID 2822496

S-[5-(trifluoromethyl)-4h-1,2,4-triazol-3-yl] 5-(phenylethynyl)furan-2-carbothioate

Structural Information

Molecular Formula
C16H8F3N3O2S
SMILES
C1=CC=C(C=C1)C#CC2=CC=C(O2)C(=O)SC3=NNC(=N3)C(F)(F)F
InChI
InChI=1S/C16H8F3N3O2S/c17-16(18,19)14-20-15(22-21-14)25-13(23)12-9-8-11(24-12)7-6-10-4-2-1-3-5-10/h1-5,8-9H,(H,20,21,22)
InChIKey
VNGWUVBXUIDQTK-UHFFFAOYSA-N
Compound name
S-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl] 5-(2-phenylethynyl)furan-2-carbothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

1
Patents

363.02893 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.03621 179.4
[M+Na]+ 386.01815 191.8
[M-H]- 362.02165 179.2
[M+NH4]+ 381.06275 188.3
[M+K]+ 401.99209 185.4
[M+H-H2O]+ 346.02619 162.4
[M+HCOO]- 408.02713 186.1
[M+CH3COO]- 422.04278 187.2
[M+Na-2H]- 384.00360 176.5
[M]+ 363.02838 174.0
[M]- 363.02948 174.0
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

patents stripe