CID 5275295

Chembl370666

Structural Information

Molecular Formula
C20H24N4O4
SMILES
C1CC1CN2CCN(CC2)C3=CC=C(C=C3)CNC(=O)C4=CC=C(O4)[N+](=O)[O-]
InChI
InChI=1S/C20H24N4O4/c25-20(18-7-8-19(28-18)24(26)27)21-13-15-3-5-17(6-4-15)23-11-9-22(10-12-23)14-16-1-2-16/h3-8,16H,1-2,9-14H2,(H,21,25)
InChIKey
ZJEGBBYGDWZXHH-UHFFFAOYSA-N
Compound name
N-[[4-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]methyl]-5-nitrofuran-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

384.17975 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.18703 184.2
[M+Na]+ 407.16897 187.8
[M-H]- 383.17247 194.3
[M+NH4]+ 402.21357 187.1
[M+K]+ 423.14291 179.6
[M+H-H2O]+ 367.17701 178.7
[M+HCOO]- 429.17795 202.9
[M+CH3COO]- 443.19360 216.1
[M+Na-2H]- 405.15442 187.0
[M]+ 384.17920 182.3
[M]- 384.18030 182.3
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