CID 3088934

1-naphthaleneethanol, beta-(3-(dimethylamino)propyl)-, 3,5-dinitrobenzoate (ester), monohydrochloride

Structural Information

Molecular Formula
C24H25N3O6
SMILES
CN(C)CCCC(COC(=O)C1=CC(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])C2=CC=CC3=CC=CC=C32
InChI
InChI=1S/C24H25N3O6/c1-25(2)12-6-9-18(23-11-5-8-17-7-3-4-10-22(17)23)16-33-24(28)19-13-20(26(29)30)15-21(14-19)27(31)32/h3-5,7-8,10-11,13-15,18H,6,9,12,16H2,1-2H3
InChIKey
DSPOWJLQCXOFQF-UHFFFAOYSA-N
Compound name
[5-(dimethylamino)-2-naphthalen-1-ylpentyl] 3,5-dinitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

451.17435 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.181626 209.0
[M+Na]+ 474.163568 208.8
[M-H]- 450.167074 215.8
[M+NH4]+ 469.208173 215.6
[M+K]+ 490.137508 198.7
[M+H-H2O]+ 434.171610 206.9
[M+HCOO]- 496.172551 230.0
[M+CH3COO]- 510.188201 227.7
[M+Na-2H]- 472.149016 212.9
[M]+ 451.17380142 208.9
[M]- 451.17489858 208.9
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.