CID 9570395

Brn 0901628

Structural Information

Molecular Formula
C18H21N5O4
SMILES
C1CN(CCN1CC2=CC=CC=C2)CC(=O)N/N=C/C3=CC=C(O3)[N+](=O)[O-]
InChI
InChI=1S/C18H21N5O4/c24-17(20-19-12-16-6-7-18(27-16)23(25)26)14-22-10-8-21(9-11-22)13-15-4-2-1-3-5-15/h1-7,12H,8-11,13-14H2,(H,20,24)/b19-12+
InChIKey
TUBNIQQVIOAZBQ-XDHOZWIPSA-N
Compound name
2-(4-benzylpiperazin-1-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

371.15936 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.16664 185.2
[M+Na]+ 394.14858 186.5
[M-H]- 370.15208 193.2
[M+NH4]+ 389.19318 192.9
[M+K]+ 410.12252 180.0
[M+H-H2O]+ 354.15662 178.2
[M+HCOO]- 416.15756 206.6
[M+CH3COO]- 430.17321 214.4
[M+Na-2H]- 392.13403 190.0
[M]+ 371.15881 181.3
[M]- 371.15991 181.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.