CID 3761988

5-(4-tert-butylphenyl)-4h-1,2,4-triazol-3-amine

Structural Information

Molecular Formula
C12H16N4
SMILES
CC(C)(C)C1=CC=C(C=C1)C2=NC(=NN2)N
InChI
InChI=1S/C12H16N4/c1-12(2,3)9-6-4-8(5-7-9)10-14-11(13)16-15-10/h4-7H,1-3H3,(H3,13,14,15,16)
InChIKey
CUOJWWPOIXAHTI-UHFFFAOYSA-N
Compound name
5-(4-tert-butylphenyl)-1H-1,2,4-triazol-3-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

216.1375 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.144776 151.6
[M+Na]+ 239.126718 160.2
[M-H]- 215.130224 153.4
[M+NH4]+ 234.171323 167.2
[M+K]+ 255.100658 155.6
[M+H-H2O]+ 199.134760 143.5
[M+HCOO]- 261.135701 170.8
[M+CH3COO]- 275.151351 187.8
[M+Na-2H]- 237.112166 156.4
[M]+ 216.13695142 149.0
[M]- 216.13804858 149.0
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

patents stripe