CID 389559

Nsc685864

Structural Information

Molecular Formula
C19H16N2O5
SMILES
CCOC(=O)C1=CC2=C(N1)C(=CC(=C2)C)C(=O)C3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C19H16N2O5/c1-3-26-19(23)16-10-13-8-11(2)9-15(17(13)20-16)18(22)12-4-6-14(7-5-12)21(24)25/h4-10,20H,3H2,1-2H3
InChIKey
YGXALZXRWGUHEO-UHFFFAOYSA-N
Compound name
ethyl 5-methyl-7-(4-nitrobenzoyl)-1H-indole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.10593 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.11321 180.5
[M+Na]+ 375.09515 187.5
[M-H]- 351.09865 186.5
[M+NH4]+ 370.13975 193.1
[M+K]+ 391.06909 179.2
[M+H-H2O]+ 335.10319 176.9
[M+HCOO]- 397.10413 202.0
[M+CH3COO]- 411.11978 205.7
[M+Na-2H]- 373.08060 183.8
[M]+ 352.10538 182.4
[M]- 352.10648 182.4
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

No patent data available for this compound.