CID 29821

19832-42-9

Structural Information

Molecular Formula
C21H26N2O3
SMILES
CCCC1(CN(C1)CCC2=CC=C(C=C2)[N+](=O)[O-])C3=CC(=CC=C3)OC
InChI
InChI=1S/C21H26N2O3/c1-3-12-21(18-5-4-6-20(14-18)26-2)15-22(16-21)13-11-17-7-9-19(10-8-17)23(24)25/h4-10,14H,3,11-13,15-16H2,1-2H3
InChIKey
BUEIYNKOUWLAIH-UHFFFAOYSA-N
Compound name
3-(3-methoxyphenyl)-1-[2-(4-nitrophenyl)ethyl]-3-propylazetidine
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 185.2
[M+Na]+ 377.183558 188.5
[M-H]- 353.187064 192.4
[M+NH4]+ 372.228163 191.1
[M+K]+ 393.157498 183.7
[M+H-H2O]+ 337.191600 174.3
[M+HCOO]- 399.192541 204.9
[M+CH3COO]- 413.208191 212.9
[M+Na-2H]- 375.169006 189.0
[M]+ 354.19379142 194.0
[M]- 354.19488858 194.0
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.