CID 6479041

(4z)-2-(3-chlorophenyl)-5-methyl-4-[(3-nitrophenyl)methylene]pyrazol-3-one

Structural Information

Molecular Formula
C17H12ClN3O3
SMILES
CC\1=NN(C(=O)/C1=C\C2=CC(=CC=C2)[N+](=O)[O-])C3=CC(=CC=C3)Cl
InChI
InChI=1S/C17H12ClN3O3/c1-11-16(9-12-4-2-7-15(8-12)21(23)24)17(22)20(19-11)14-6-3-5-13(18)10-14/h2-10H,1H3/b16-9-
InChIKey
ORPZXKDRMCLVHH-SXGWCWSVSA-N
Compound name
(4Z)-2-(3-chlorophenyl)-5-methyl-4-[(3-nitrophenyl)methylidene]pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

341.05673 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.06401 179.8
[M+Na]+ 364.04595 188.5
[M-H]- 340.04945 187.4
[M+NH4]+ 359.09055 192.0
[M+K]+ 380.01989 177.7
[M+H-H2O]+ 324.05399 175.0
[M+HCOO]- 386.05493 197.7
[M+CH3COO]- 400.07058 203.0
[M+Na-2H]- 362.03140 182.2
[M]+ 341.05618 180.0
[M]- 341.05728 180.0
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.