CID 3059186

76210-96-3

Structural Information

Molecular Formula
C17H21N3O4
SMILES
C1=CC=C(C=C1)NCCNCC(COC2=CC=C(C=C2)[N+](=O)[O-])O
InChI
InChI=1S/C17H21N3O4/c21-16(12-18-10-11-19-14-4-2-1-3-5-14)13-24-17-8-6-15(7-9-17)20(22)23/h1-9,16,18-19,21H,10-13H2
InChIKey
JGWRPGWGPMQCGH-UHFFFAOYSA-N
Compound name
1-(2-anilinoethylamino)-3-(4-nitrophenoxy)propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

331.1532 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.16048 173.7
[M+Na]+ 354.14242 175.2
[M-H]- 330.14592 177.9
[M+NH4]+ 349.18702 184.4
[M+K]+ 370.11636 167.8
[M+H-H2O]+ 314.15046 168.9
[M+HCOO]- 376.15140 197.9
[M+CH3COO]- 390.16705 205.7
[M+Na-2H]- 352.12787 180.1
[M]+ 331.15265 171.7
[M]- 331.15375 171.7
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

No patent data available for this compound.