CID 5273663

3-(3,5-bis-trifluoromethyl-benzylsulfanyl)-4h-[1,2,4]triazole

Structural Information

Molecular Formula
C11H7F6N3S
SMILES
C1=C(C=C(C=C1C(F)(F)F)C(F)(F)F)CSC2=NC=NN2
InChI
InChI=1S/C11H7F6N3S/c12-10(13,14)7-1-6(2-8(3-7)11(15,16)17)4-21-9-18-5-19-20-9/h1-3,5H,4H2,(H,18,19,20)
InChIKey
PDABDCNOWHCXJW-UHFFFAOYSA-N
Compound name
5-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

327.0265 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.03378 163.0
[M+Na]+ 350.01572 174.0
[M-H]- 326.01922 157.7
[M+NH4]+ 345.06032 175.0
[M+K]+ 365.98966 167.1
[M+H-H2O]+ 310.02376 150.6
[M+HCOO]- 372.02470 169.4
[M+CH3COO]- 386.04035 200.7
[M+Na-2H]- 348.00117 163.2
[M]+ 327.02595 156.8
[M]- 327.02705 156.8
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.