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]+ 332.160476 173.7
[M+Na]+ 354.142418 175.2
[M-H]- 330.145924 177.9
[M+NH4]+ 349.187023 184.4
[M+K]+ 370.116358 167.8
[M+H-H2O]+ 314.150460 168.9
[M+HCOO]- 376.151401 197.9
[M+CH3COO]- 390.167051 205.7
[M+Na-2H]- 352.127866 180.1
[M]+ 331.15265142 171.7
[M]- 331.15374858 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.