CID 492021

Chembl39032

Structural Information

Molecular Formula
C21H22N4O4
SMILES
CC1=NC=C(N1CCOC(C2=CC=CC=C2)C3=CC=C(C=C3)NC(=O)C)[N+](=O)[O-]
InChI
InChI=1S/C21H22N4O4/c1-15-22-14-20(25(27)28)24(15)12-13-29-21(17-6-4-3-5-7-17)18-8-10-19(11-9-18)23-16(2)26/h3-11,14,21H,12-13H2,1-2H3,(H,23,26)
InChIKey
IWWDOLZYGUECGB-UHFFFAOYSA-N
Compound name
N-[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy-phenylmethyl]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

394.1641 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.17138 192.9
[M+Na]+ 417.15332 196.3
[M-H]- 393.15682 200.1
[M+NH4]+ 412.19792 201.0
[M+K]+ 433.12726 188.3
[M+H-H2O]+ 377.16136 186.3
[M+HCOO]- 439.16230 214.7
[M+CH3COO]- 453.17795 217.8
[M+Na-2H]- 415.13877 195.6
[M]+ 394.16355 193.0
[M]- 394.16465 193.0
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.