CID 199975

5369-84-6

Structural Information

Molecular Formula
C12H16N4O
SMILES
CC1=C(C(=CC=C1)C)OCCN2C=NN=C2N
InChI
InChI=1S/C12H16N4O/c1-9-4-3-5-10(2)11(9)17-7-6-16-8-14-15-12(16)13/h3-5,8H,6-7H2,1-2H3,(H2,13,15)
InChIKey
BQIJYQMEEOPKBX-UHFFFAOYSA-N
Compound name
4-[2-(2,6-dimethylphenoxy)ethyl]-1,2,4-triazol-3-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

232.13242 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.13970 152.9
[M+Na]+ 255.12164 162.2
[M-H]- 231.12514 155.9
[M+NH4]+ 250.16624 168.5
[M+K]+ 271.09558 158.5
[M+H-H2O]+ 215.12968 143.7
[M+HCOO]- 277.13062 175.4
[M+CH3COO]- 291.14627 193.8
[M+Na-2H]- 253.10709 156.7
[M]+ 232.13187 154.5
[M]- 232.13297 154.5
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.