CID 933568

676581-20-7

Structural Information

Molecular Formula
C16H15FN4S
SMILES
CC1=CC=C(C=C1)C2=NN=C(N2N)SCC3=CC(=CC=C3)F
InChI
InChI=1S/C16H15FN4S/c1-11-5-7-13(8-6-11)15-19-20-16(21(15)18)22-10-12-3-2-4-14(17)9-12/h2-9H,10,18H2,1H3
InChIKey
XJSCXANLNVQPIL-UHFFFAOYSA-N
Compound name
3-[(3-fluorophenyl)methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

314.10016 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.10744 170.2
[M+Na]+ 337.08938 181.1
[M-H]- 313.09288 175.5
[M+NH4]+ 332.13398 183.2
[M+K]+ 353.06332 173.6
[M+H-H2O]+ 297.09742 160.0
[M+HCOO]- 359.09836 186.7
[M+CH3COO]- 373.11401 181.3
[M+Na-2H]- 335.07483 170.1
[M]+ 314.09961 171.2
[M]- 314.10071 171.2
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.