CID 15038665

(r)-(-)-n-[1-(1-naphthyl)ethyl]-3,5-dinitrobenzamide

Structural Information

Molecular Formula
C19H15N3O5
SMILES
C[C@H](C1=CC=CC2=CC=CC=C21)NC(=O)C3=CC(=CC(=C3)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C19H15N3O5/c1-12(17-8-4-6-13-5-2-3-7-18(13)17)20-19(23)14-9-15(21(24)25)11-16(10-14)22(26)27/h2-12H,1H3,(H,20,23)/t12-/m1/s1
InChIKey
RUUPGHVIODHXRI-GFCCVEGCSA-N
Compound name
N-[(1R)-1-naphthalen-1-ylethyl]-3,5-dinitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

365.10117 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.10845 181.6
[M+Na]+ 388.09039 184.0
[M-H]- 364.09389 188.2
[M+NH4]+ 383.13499 191.3
[M+K]+ 404.06433 172.7
[M+H-H2O]+ 348.09843 181.0
[M+HCOO]- 410.09937 203.9
[M+CH3COO]- 424.11502 208.2
[M+Na-2H]- 386.07584 188.6
[M]+ 365.10062 177.9
[M]- 365.10172 177.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe