CID 1986880

575462-59-8

Structural Information

Molecular Formula
C19H21FN4S
SMILES
CC(C)(C)C1=CC=C(C=C1)C2=NN=C(N2N)SCC3=CC(=CC=C3)F
InChI
InChI=1S/C19H21FN4S/c1-19(2,3)15-9-7-14(8-10-15)17-22-23-18(24(17)21)25-12-13-5-4-6-16(20)11-13/h4-11H,12,21H2,1-3H3
InChIKey
LSOUIODCVZJHJA-UHFFFAOYSA-N
Compound name
3-(4-tert-butylphenyl)-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

356.1471 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.15438 185.5
[M+Na]+ 379.13632 195.3
[M-H]- 355.13982 190.6
[M+NH4]+ 374.18092 196.8
[M+K]+ 395.11026 187.8
[M+H-H2O]+ 339.14436 175.3
[M+HCOO]- 401.14530 199.3
[M+CH3COO]- 415.16095 195.3
[M+Na-2H]- 377.12177 184.7
[M]+ 356.14655 186.8
[M]- 356.14765 186.8
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.