CID 66486746

2055088-27-0

Structural Information

Molecular Formula
C13H18N4O3
SMILES
COC1=CC(=CC(=C1OC)OC)C2=NNC(=N2)CCN
InChI
InChI=1S/C13H18N4O3/c1-18-9-6-8(7-10(19-2)12(9)20-3)13-15-11(4-5-14)16-17-13/h6-7H,4-5,14H2,1-3H3,(H,15,16,17)
InChIKey
VGZIRWBWINHTEX-UHFFFAOYSA-N
Compound name
2-[3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-5-yl]ethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

278.13788 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.14516 163.5
[M+Na]+ 301.12710 172.4
[M-H]- 277.13060 165.4
[M+NH4]+ 296.17170 176.5
[M+K]+ 317.10104 168.8
[M+H-H2O]+ 261.13514 154.3
[M+HCOO]- 323.13608 184.5
[M+CH3COO]- 337.15173 199.9
[M+Na-2H]- 299.11255 165.7
[M]+ 278.13733 166.7
[M]- 278.13843 166.7
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.