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]+ 233.139696 152.9
[M+Na]+ 255.121638 162.2
[M-H]- 231.125144 155.9
[M+NH4]+ 250.166243 168.5
[M+K]+ 271.095578 158.5
[M+H-H2O]+ 215.129680 143.7
[M+HCOO]- 277.130621 175.4
[M+CH3COO]- 291.146271 193.8
[M+Na-2H]- 253.107086 156.7
[M]+ 232.13187142 154.5
[M]- 232.13296858 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.