CID 5897131

Nsc652190

Structural Information

Molecular Formula
C16H11ClN2O3
SMILES
CC\1=NN(C(=O)/C1=C\C2=CC=CO2)C(=O)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C16H11ClN2O3/c1-10-14(9-13-3-2-8-22-13)16(21)19(18-10)15(20)11-4-6-12(17)7-5-11/h2-9H,1H3/b14-9-
InChIKey
KCGQXFWBLOSCRZ-ZROIWOOFSA-N
Compound name
(4Z)-2-(4-chlorobenzoyl)-4-(furan-2-ylmethylidene)-5-methylpyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

314.0458 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.05308 171.3
[M+Na]+ 337.03502 182.0
[M-H]- 313.03852 180.2
[M+NH4]+ 332.07962 186.3
[M+K]+ 353.00896 177.2
[M+H-H2O]+ 297.04306 163.5
[M+HCOO]- 359.04400 188.3
[M+CH3COO]- 373.05965 183.7
[M+Na-2H]- 335.02047 170.1
[M]+ 314.04525 175.3
[M]- 314.04635 175.3
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.