CID 390437

Nsc687791

Structural Information

Molecular Formula
C21H17ClN2O2
SMILES
CC(=O)N1C(CC(=N1)C2=C(C=CC3=CC=CC=C32)O)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C21H17ClN2O2/c1-13(25)24-19(15-6-9-16(22)10-7-15)12-18(23-24)21-17-5-3-2-4-14(17)8-11-20(21)26/h2-11,19,26H,12H2,1H3
InChIKey
QPODRDQMOHSPOG-UHFFFAOYSA-N
Compound name
1-[3-(4-chlorophenyl)-5-(2-hydroxynaphthalen-1-yl)-3,4-dihydropyrazol-2-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

364.09787 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.10515 186.6
[M+Na]+ 387.08709 196.3
[M-H]- 363.09059 193.8
[M+NH4]+ 382.13169 199.3
[M+K]+ 403.06103 188.4
[M+H-H2O]+ 347.09513 177.1
[M+HCOO]- 409.09607 199.6
[M+CH3COO]- 423.11172 196.7
[M+Na-2H]- 385.07254 186.5
[M]+ 364.09732 188.4
[M]- 364.09842 188.4
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.