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
2
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]+ 337.212176 184.2
[M+Na]+ 359.194118 187.7
[M-H]- 335.197624 188.6
[M+NH4]+ 354.238723 197.4
[M+K]+ 375.168058 180.8
[M+H-H2O]+ 319.202160 180.0
[M+HCOO]- 381.203101 205.2
[M+CH3COO]- 395.218751 206.3
[M+Na-2H]- 357.179566 185.3
[M]+ 336.20435142 185.6
[M]- 336.20544858 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.