CID 5275292

Chembl556109

Structural Information

Molecular Formula
C16H18N4O4
SMILES
C1CN(CC1N)C2=CC=C(C=C2)CNC(=O)C3=CC=C(O3)[N+](=O)[O-]
InChI
InChI=1S/C16H18N4O4/c17-12-7-8-19(10-12)13-3-1-11(2-4-13)9-18-16(21)14-5-6-15(24-14)20(22)23/h1-6,12H,7-10,17H2,(H,18,21)
InChIKey
URIPGDQXWTUCFR-UHFFFAOYSA-N
Compound name
N-[[4-(3-aminopyrrolidin-1-yl)phenyl]methyl]-5-nitrofuran-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

330.1328 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.14008 174.0
[M+Na]+ 353.12202 177.0
[M-H]- 329.12552 182.8
[M+NH4]+ 348.16662 186.1
[M+K]+ 369.09596 170.9
[M+H-H2O]+ 313.13006 169.8
[M+HCOO]- 375.13100 197.3
[M+CH3COO]- 389.14665 204.9
[M+Na-2H]- 351.10747 176.4
[M]+ 330.13225 169.7
[M]- 330.13335 169.7
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