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

2
Patents

294.14807 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.15535 169.8
[M+Na]+ 317.13729 182.7
[M+NH4]+ 312.18189 176.5
[M+K]+ 333.11123 177.5
[M-H]- 293.14079 174.0
[M+Na-2H]- 315.12274 179.2
[M]+ 294.14752 172.6
[M]- 294.14862 172.6
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