CID 367871

Nsc638037

Structural Information

Molecular Formula
C22H18ClN3O6
SMILES
CC1=CC=C(C=C1)C2(CC(=NN2C(=O)COC3=CC=C(C=C3)Cl)C4=CC=C(O4)[N+](=O)[O-])O
InChI
InChI=1S/C22H18ClN3O6/c1-14-2-4-15(5-3-14)22(28)12-18(19-10-11-21(32-19)26(29)30)24-25(22)20(27)13-31-17-8-6-16(23)7-9-17/h2-11,28H,12-13H2,1H3
InChIKey
XRMVGCUDTXEHCY-UHFFFAOYSA-N
Compound name
2-(4-chlorophenoxy)-1-[5-hydroxy-5-(4-methylphenyl)-3-(5-nitrofuran-2-yl)-4H-pyrazol-1-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

455.0884 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.09568 204.3
[M+Na]+ 478.07762 210.3
[M-H]- 454.08112 214.9
[M+NH4]+ 473.12222 212.7
[M+K]+ 494.05156 202.6
[M+H-H2O]+ 438.08566 199.6
[M+HCOO]- 500.08660 219.4
[M+CH3COO]- 514.10225 219.2
[M+Na-2H]- 476.06307 205.4
[M]+ 455.08785 207.8
[M]- 455.08895 207.8
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.