CID 5275297

Chembl200870

Structural Information

Molecular Formula
C17H19FN4O4
SMILES
CN1CCN(CC1)C2=C(C=C(C=C2)CNC(=O)C3=CC=C(O3)[N+](=O)[O-])F
InChI
InChI=1S/C17H19FN4O4/c1-20-6-8-21(9-7-20)14-3-2-12(10-13(14)18)11-19-17(23)15-4-5-16(26-15)22(24)25/h2-5,10H,6-9,11H2,1H3,(H,19,23)
InChIKey
UTZYJUYUMWXBJX-UHFFFAOYSA-N
Compound name
N-[[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]methyl]-5-nitrofuran-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

362.13904 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.14632 182.6
[M+Na]+ 385.12826 186.4
[M-H]- 361.13176 188.8
[M+NH4]+ 380.17286 191.0
[M+K]+ 401.10220 179.4
[M+H-H2O]+ 345.13630 176.0
[M+HCOO]- 407.13724 200.6
[M+CH3COO]- 421.15289 210.5
[M+Na-2H]- 383.11371 184.8
[M]+ 362.13849 177.9
[M]- 362.13959 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