CID 57602327

2253619-89-3

Structural Information

Molecular Formula
C17H18N4O
SMILES
C1=CC=C(C=C1)COC2=CC=C(C=C2)C[C@@H](C3=NC=NN3)N
InChI
InChI=1S/C17H18N4O/c18-16(17-19-12-20-21-17)10-13-6-8-15(9-7-13)22-11-14-4-2-1-3-5-14/h1-9,12,16H,10-11,18H2,(H,19,20,21)/t16-/m0/s1
InChIKey
OQDYMMGSRXJHSX-INIZCTEOSA-N
Compound name
(1S)-2-(4-phenylmethoxyphenyl)-1-(1H-1,2,4-triazol-5-yl)ethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

294.14807 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.155346 167.4
[M+Na]+ 317.137288 173.0
[M-H]- 293.140794 171.2
[M+NH4]+ 312.181893 178.3
[M+K]+ 333.111228 167.1
[M+H-H2O]+ 277.145330 156.5
[M+HCOO]- 339.146271 187.0
[M+CH3COO]- 353.161921 176.9
[M+Na-2H]- 315.122736 171.1
[M]+ 294.14752142 164.9
[M]- 294.14861858 164.9
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