CID 49766530

1360705-96-9

Structural Information

Molecular Formula
C22H20Cl2N4O4
SMILES
CC1=C(C(=NO1)C(=O)N2CCN(CC2)C(C3=CC=C(C=C3)Cl)C4=CC=C(C=C4)Cl)[N+](=O)[O-]
InChI
InChI=1S/C22H20Cl2N4O4/c1-14-20(28(30)31)19(25-32-14)22(29)27-12-10-26(11-13-27)21(15-2-6-17(23)7-3-15)16-4-8-18(24)9-5-16/h2-9,21H,10-13H2,1H3
InChIKey
VIBHJPDPEVVDTB-UHFFFAOYSA-N
Compound name
[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-(5-methyl-4-nitro-1,2-oxazol-3-yl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

16
References

58
Patents

474.08615 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.09343 210.8
[M+Na]+ 497.07537 214.7
[M-H]- 473.07887 218.6
[M+NH4]+ 492.11997 214.2
[M+K]+ 513.04931 205.7
[M+H-H2O]+ 457.08341 203.5
[M+HCOO]- 519.08435 215.7
[M+CH3COO]- 533.10000 226.0
[M+Na-2H]- 495.06082 209.0
[M]+ 474.08560 210.6
[M]- 474.08670 210.6
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