CID 933852

676582-30-2

Structural Information

Molecular Formula
C16H14F2N4S
SMILES
CC1=CC=C(C=C1)C2=NN=C(N2N)SCC3=C(C=CC=C3F)F
InChI
InChI=1S/C16H14F2N4S/c1-10-5-7-11(8-6-10)15-20-21-16(22(15)19)23-9-12-13(17)3-2-4-14(12)18/h2-8H,9,19H2,1H3
InChIKey
PHFGYYGRGINZCQ-UHFFFAOYSA-N
Compound name
3-[(2,6-difluorophenyl)methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

332.09073 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.09801 173.1
[M+Na]+ 355.07995 184.9
[M-H]- 331.08345 177.4
[M+NH4]+ 350.12455 185.5
[M+K]+ 371.05389 176.9
[M+H-H2O]+ 315.08799 162.2
[M+HCOO]- 377.08893 188.5
[M+CH3COO]- 391.10458 183.9
[M+Na-2H]- 353.06540 171.7
[M]+ 332.09018 173.6
[M]- 332.09128 173.6
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.