CID 3052882

Brn 1552856

Structural Information

Molecular Formula
C21H26N2O3
SMILES
CCCC1(CCN(C1)CCC2=CC=C(C=C2)[N+](=O)[O-])C3=CC(=CC=C3)O
InChI
InChI=1S/C21H26N2O3/c1-2-11-21(18-4-3-5-20(24)15-18)12-14-22(16-21)13-10-17-6-8-19(9-7-17)23(25)26/h3-9,15,24H,2,10-14,16H2,1H3
InChIKey
RMUOWUFSVXWOIY-UHFFFAOYSA-N
Compound name
3-[1-[2-(4-nitrophenyl)ethyl]-3-propylpyrrolidin-3-yl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

354.19434 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.201616 187.0
[M+Na]+ 377.183558 190.8
[M-H]- 353.187064 193.5
[M+NH4]+ 372.228163 200.2
[M+K]+ 393.157498 181.5
[M+H-H2O]+ 337.191600 182.4
[M+HCOO]- 399.192541 206.6
[M+CH3COO]- 413.208191 205.9
[M+Na-2H]- 375.169006 189.3
[M]+ 354.19379142 184.0
[M]- 354.19488858 184.0
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.