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

9
Patents

190.08546 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.09274 138.5
[M+Na]+ 213.07468 146.9
[M-H]- 189.07818 139.9
[M+NH4]+ 208.11928 154.4
[M+K]+ 229.04862 143.1
[M+H-H2O]+ 173.08272 129.7
[M+HCOO]- 235.08366 160.6
[M+CH3COO]- 249.09931 150.7
[M+Na-2H]- 211.06013 145.1
[M]+ 190.08491 136.5
[M]- 190.08601 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