CID 5467429

Nsc652192

Structural Information

Molecular Formula
C18H12Cl2N2O2
SMILES
CC\1=NN(C(=O)/C1=C/C2=CC=C(C=C2)Cl)C(=O)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C18H12Cl2N2O2/c1-11-16(10-12-2-6-14(19)7-3-12)18(24)22(21-11)17(23)13-4-8-15(20)9-5-13/h2-10H,1H3/b16-10+
InChIKey
OUXYPIJZNQNWOZ-MHWRWJLKSA-N
Compound name
(4E)-2-(4-chlorobenzoyl)-4-[(4-chlorophenyl)methylidene]-5-methylpyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

358.0276 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.03488 181.1
[M+Na]+ 381.01682 192.2
[M-H]- 357.02032 188.1
[M+NH4]+ 376.06142 194.4
[M+K]+ 396.99076 184.1
[M+H-H2O]+ 341.02486 172.4
[M+HCOO]- 403.02580 192.1
[M+CH3COO]- 417.04145 191.9
[M+Na-2H]- 379.00227 179.5
[M]+ 358.02705 184.6
[M]- 358.02815 184.6
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.