CID 3516146

678157-89-6

Structural Information

Molecular Formula
C20H24N4OS
SMILES
CC(C)(C)C1=CC=C(C=C1)C2=NN=C(N2N)SCC3=CC(=CC=C3)OC
InChI
InChI=1S/C20H24N4OS/c1-20(2,3)16-10-8-15(9-11-16)18-22-23-19(24(18)21)26-13-14-6-5-7-17(12-14)25-4/h5-12H,13,21H2,1-4H3
InChIKey
FRJDIMNUDCUSAB-UHFFFAOYSA-N
Compound name
3-(4-tert-butylphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

368.16708 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.17436 190.8
[M+Na]+ 391.15630 199.8
[M-H]- 367.15980 197.2
[M+NH4]+ 386.20090 201.6
[M+K]+ 407.13024 193.3
[M+H-H2O]+ 351.16434 181.3
[M+HCOO]- 413.16528 205.6
[M+CH3COO]- 427.18093 217.9
[M+Na-2H]- 389.14175 190.3
[M]+ 368.16653 194.7
[M]- 368.16763 194.7
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.