CID 5467423

Nsc652185

Structural Information

Molecular Formula
C18H13ClN2O3
SMILES
CC\1=NN(C(=O)/C1=C/C2=CC(=CC=C2)O)C(=O)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C18H13ClN2O3/c1-11-16(10-12-3-2-4-15(22)9-12)18(24)21(20-11)17(23)13-5-7-14(19)8-6-13/h2-10,22H,1H3/b16-10+
InChIKey
ZYAUVKJDEMGGOP-MHWRWJLKSA-N
Compound name
(4E)-2-(4-chlorobenzoyl)-4-[(3-hydroxyphenyl)methylidene]-5-methylpyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

340.06146 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.06874 177.6
[M+Na]+ 363.05068 187.9
[M-H]- 339.05418 184.3
[M+NH4]+ 358.09528 190.4
[M+K]+ 379.02462 180.6
[M+H-H2O]+ 323.05872 169.0
[M+HCOO]- 385.05966 192.6
[M+CH3COO]- 399.07531 206.0
[M+Na-2H]- 361.03613 176.5
[M]+ 340.06091 179.5
[M]- 340.06201 179.5
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

No patent data available for this compound.