CID 3780076

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

Structural Information

Molecular Formula
C9H10N4O
SMILES
C1=CC=C(C=C1)OCC2=NC(=NN2)N
InChI
InChI=1S/C9H10N4O/c10-9-11-8(12-13-9)6-14-7-4-2-1-3-5-7/h1-5H,6H2,(H3,10,11,12,13)
InChIKey
XXHUVGCYCSAISW-UHFFFAOYSA-N
Compound name
5-(phenoxymethyl)-1H-1,2,4-triazol-3-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

190.08546 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.092736 138.5
[M+Na]+ 213.074678 146.9
[M-H]- 189.078184 139.9
[M+NH4]+ 208.119283 154.4
[M+K]+ 229.048618 143.1
[M+H-H2O]+ 173.082720 129.7
[M+HCOO]- 235.083661 160.6
[M+CH3COO]- 249.099311 150.7
[M+Na-2H]- 211.060126 145.1
[M]+ 190.08491142 136.5
[M]- 190.08600858 136.5
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

patents stripe