CID 11079230

429659-01-8

Structural Information

Molecular Formula
C18H20N4O5
SMILES
CCOC(=O)CCN(C1=CC=CC=N1)C(=O)C2=CC(=C(C=C2)NC)[N+](=O)[O-]
InChI
InChI=1S/C18H20N4O5/c1-3-27-17(23)9-11-21(16-6-4-5-10-20-16)18(24)13-7-8-14(19-2)15(12-13)22(25)26/h4-8,10,12,19H,3,9,11H2,1-2H3
InChIKey
FYSFQBXGCDIVMA-UHFFFAOYSA-N
Compound name
ethyl 3-[[4-(methylamino)-3-nitrobenzoyl]-pyridin-2-ylamino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

88
Patents

372.14337 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.15065 185.0
[M+Na]+ 395.13259 187.7
[M-H]- 371.13609 191.2
[M+NH4]+ 390.17719 194.1
[M+K]+ 411.10653 182.3
[M+H-H2O]+ 355.14063 179.1
[M+HCOO]- 417.14157 209.1
[M+CH3COO]- 431.15722 218.1
[M+Na-2H]- 393.11804 189.4
[M]+ 372.14282 186.3
[M]- 372.14392 186.3
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