CID 1892035

676152-78-6

Structural Information

Molecular Formula
C20H24N4S
SMILES
CC1=CC=CC=C1CSC2=NN=C(N2N)C3=CC=C(C=C3)C(C)(C)C
InChI
InChI=1S/C20H24N4S/c1-14-7-5-6-8-16(14)13-25-19-23-22-18(24(19)21)15-9-11-17(12-10-15)20(2,3)4/h5-12H,13,21H2,1-4H3
InChIKey
FAISEMHDUFAVNO-UHFFFAOYSA-N
Compound name
3-(4-tert-butylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.17218 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.17946 187.4
[M+Na]+ 375.16140 196.8
[M-H]- 351.16490 193.8
[M+NH4]+ 370.20600 199.0
[M+K]+ 391.13534 189.5
[M+H-H2O]+ 335.16944 178.0
[M+HCOO]- 397.17038 202.0
[M+CH3COO]- 411.18603 197.4
[M+Na-2H]- 373.14685 186.7
[M]+ 352.17163 190.0
[M]- 352.17273 190.0
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.