CID 390447

Nsc687801

Structural Information

Molecular Formula
C21H16Cl2N2O2
SMILES
CC(=O)N1C(CC(=N1)C2=C(C3=CC=CC=C3C=C2)O)C4=C(C=C(C=C4)Cl)Cl
InChI
InChI=1S/C21H16Cl2N2O2/c1-12(26)25-20(16-9-7-14(22)10-18(16)23)11-19(24-25)17-8-6-13-4-2-3-5-15(13)21(17)27/h2-10,20,27H,11H2,1H3
InChIKey
GCCHRPNOUMSBKA-UHFFFAOYSA-N
Compound name
1-[3-(2,4-dichlorophenyl)-5-(1-hydroxynaphthalen-2-yl)-3,4-dihydropyrazol-2-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

398.05887 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.06615 192.5
[M+Na]+ 421.04809 203.3
[M-H]- 397.05159 199.1
[M+NH4]+ 416.09269 204.6
[M+K]+ 437.02203 194.8
[M+H-H2O]+ 381.05613 183.5
[M+HCOO]- 443.05707 200.3
[M+CH3COO]- 457.07272 202.1
[M+Na-2H]- 419.03354 191.0
[M]+ 398.05832 196.1
[M]- 398.05942 196.1
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.