CID 105734

1-(2,5-dibutoxy-4-nitrophenyl)pyrrolidine

Structural Information

Molecular Formula
C18H28N2O4
SMILES
CCCCOC1=CC(=C(C=C1N2CCCC2)OCCCC)[N+](=O)[O-]
InChI
InChI=1S/C18H28N2O4/c1-3-5-11-23-17-14-16(20(21)22)18(24-12-6-4-2)13-15(17)19-9-7-8-10-19/h13-14H,3-12H2,1-2H3
InChIKey
UNMQMJVEAHOWNC-UHFFFAOYSA-N
Compound name
1-(2,5-dibutoxy-4-nitrophenyl)pyrrolidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

336.2049 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.21218 184.2
[M+Na]+ 359.19412 187.7
[M-H]- 335.19762 188.6
[M+NH4]+ 354.23872 197.4
[M+K]+ 375.16806 180.8
[M+H-H2O]+ 319.20216 180.0
[M+HCOO]- 381.20310 205.2
[M+CH3COO]- 395.21875 206.3
[M+Na-2H]- 357.17957 185.3
[M]+ 336.20435 185.6
[M]- 336.20545 185.6
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.