CID 46193352

Dtxsid20736218

Structural Information

Molecular Formula
C16H18N2O3
SMILES
C1=CC=C(C=C1)[C@H](CNCCC2=CC=C(C=C2)[N+](=O)[O-])O
InChI
InChI=1S/C16H18N2O3/c19-16(14-4-2-1-3-5-14)12-17-11-10-13-6-8-15(9-7-13)18(20)21/h1-9,16-17,19H,10-12H2/t16-/m0/s1
InChIKey
GXTZAIGFWQRDSQ-INIZCTEOSA-N
Compound name
(1R)-2-[2-(4-nitrophenyl)ethylamino]-1-phenylethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

90
Patents

286.13174 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.13902 165.0
[M+Na]+ 309.12096 168.2
[M-H]- 285.12446 169.6
[M+NH4]+ 304.16556 178.1
[M+K]+ 325.09490 160.4
[M+H-H2O]+ 269.12900 161.2
[M+HCOO]- 331.12994 188.4
[M+CH3COO]- 345.14559 195.6
[M+Na-2H]- 307.10641 171.0
[M]+ 286.13119 162.2
[M]- 286.13229 162.2
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