CID 5275296

Chembl371228

Structural Information

Molecular Formula
C23H23FN4O4
SMILES
C1CN(CCN1CC2=CC=CC=C2)C3=C(C=C(C=C3)CNC(=O)C4=CC=C(O4)[N+](=O)[O-])F
InChI
InChI=1S/C23H23FN4O4/c24-19-14-18(15-25-23(29)21-8-9-22(32-21)28(30)31)6-7-20(19)27-12-10-26(11-13-27)16-17-4-2-1-3-5-17/h1-9,14H,10-13,15-16H2,(H,25,29)
InChIKey
GPXTYYHYFQWXFK-UHFFFAOYSA-N
Compound name
N-[[4-(4-benzylpiperazin-1-yl)-3-fluorophenyl]methyl]-5-nitrofuran-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

3
Patents

438.17032 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.17760 202.8
[M+Na]+ 461.15954 204.6
[M-H]- 437.16304 211.4
[M+NH4]+ 456.20414 207.1
[M+K]+ 477.13348 196.1
[M+H-H2O]+ 421.16758 194.1
[M+HCOO]- 483.16852 219.6
[M+CH3COO]- 497.18417 224.5
[M+Na-2H]- 459.14499 204.0
[M]+ 438.16977 197.4
[M]- 438.17087 197.4
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

patents stripe