CID 4514

Nizofenone

Structural Information

Molecular Formula
C21H21ClN4O3
SMILES
CCN(CC)CC1=NC=CN1C2=C(C=C(C=C2)[N+](=O)[O-])C(=O)C3=CC=CC=C3Cl
InChI
InChI=1S/C21H21ClN4O3/c1-3-24(4-2)14-20-23-11-12-25(20)19-10-9-15(26(28)29)13-17(19)21(27)16-7-5-6-8-18(16)22/h5-13H,3-4,14H2,1-2H3
InChIKey
WZGBZLHGOVJDET-UHFFFAOYSA-N
Compound name
(2-chlorophenyl)-[2-[2-(diethylaminomethyl)imidazol-1-yl]-5-nitrophenyl]methanone
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

40
References

629
Patents

412.13022 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.13750 199.3
[M+Na]+ 435.11944 204.7
[M-H]- 411.12294 207.7
[M+NH4]+ 430.16404 208.5
[M+K]+ 451.09338 195.4
[M+H-H2O]+ 395.12748 193.1
[M+HCOO]- 457.12842 217.6
[M+CH3COO]- 471.14407 223.6
[M+Na-2H]- 433.10489 200.5
[M]+ 412.12967 202.7
[M]- 412.13077 202.7
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