CID 484460

Chembl517816

Structural Information

Molecular Formula
C18H22N4S
SMILES
CC(C)(C)C1=CC=C(C=C1)CN(CC2=CC=CS2)N3C=NC=N3
InChI
InChI=1S/C18H22N4S/c1-18(2,3)16-8-6-15(7-9-16)11-21(22-14-19-13-20-22)12-17-5-4-10-23-17/h4-10,13-14H,11-12H2,1-3H3
InChIKey
MQLREQDMUMFFGH-UHFFFAOYSA-N
Compound name
N-[(4-tert-butylphenyl)methyl]-N-(thiophen-2-ylmethyl)-1,2,4-triazol-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

326.15652 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.16380 178.2
[M+Na]+ 349.14574 187.0
[M-H]- 325.14924 186.8
[M+NH4]+ 344.19034 193.1
[M+K]+ 365.11968 182.8
[M+H-H2O]+ 309.15378 169.0
[M+HCOO]- 371.15472 197.0
[M+CH3COO]- 385.17037 189.8
[M+Na-2H]- 347.13119 179.0
[M]+ 326.15597 183.7
[M]- 326.15707 183.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.