CID 15955942

Schembl6427121

Structural Information

Molecular Formula
C18H21N5O4
SMILES
CN1CCN(CC1)/N=C/C2=CC=C(C=C2)CNC(=O)C3=CC=C(O3)[N+](=O)[O-]
InChI
InChI=1S/C18H21N5O4/c1-21-8-10-22(11-9-21)20-13-15-4-2-14(3-5-15)12-19-18(24)16-6-7-17(27-16)23(25)26/h2-7,13H,8-12H2,1H3,(H,19,24)/b20-13+
InChIKey
QGFXCYPVCVWHPJ-DEDYPNTBSA-N
Compound name
N-[[4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]phenyl]methyl]-5-nitrofuran-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

371.15936 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.16664 186.3
[M+Na]+ 394.14858 188.5
[M-H]- 370.15208 194.7
[M+NH4]+ 389.19318 194.3
[M+K]+ 410.12252 182.0
[M+H-H2O]+ 354.15662 179.6
[M+HCOO]- 416.15756 207.6
[M+CH3COO]- 430.17321 215.6
[M+Na-2H]- 392.13403 190.4
[M]+ 371.15881 182.8
[M]- 371.15991 182.8
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