CID 2863945

Nucleozin

Structural Information

Molecular Formula
C21H19ClN4O4
SMILES
CC1=C(C(=NO1)C2=CC=CC=C2)C(=O)N3CCN(CC3)C4=C(C=C(C=C4)[N+](=O)[O-])Cl
InChI
InChI=1S/C21H19ClN4O4/c1-14-19(20(23-30-14)15-5-3-2-4-6-15)21(27)25-11-9-24(10-12-25)18-8-7-16(26(28)29)13-17(18)22/h2-8,13H,9-12H2,1H3
InChIKey
OWXBJAPOSQSWAO-UHFFFAOYSA-N
Compound name
[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

8
References

148
Patents

426.1095 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.116776 201.5
[M+Na]+ 449.098718 206.3
[M-H]- 425.102224 210.5
[M+NH4]+ 444.143323 206.4
[M+K]+ 465.072658 197.3
[M+H-H2O]+ 409.106760 193.9
[M+HCOO]- 471.107701 212.9
[M+CH3COO]- 485.123351 218.6
[M+Na-2H]- 447.084166 202.0
[M]+ 426.10895142 200.1
[M]- 426.11004858 200.1
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