CID 98720

2,4-pentanedione, 3-(3,4-dichlorobenzylidene)-

Structural Information

Molecular Formula
C12H10Cl2O2
SMILES
CC(=O)C(=CC1=CC(=C(C=C1)Cl)Cl)C(=O)C
InChI
InChI=1S/C12H10Cl2O2/c1-7(15)10(8(2)16)5-9-3-4-11(13)12(14)6-9/h3-6H,1-2H3
InChIKey
JUAFEEYZHUVDBA-UHFFFAOYSA-N
Compound name
3-[(3,4-dichlorophenyl)methylidene]pentane-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

256.0058 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.01308 149.0
[M+Na]+ 278.99502 158.5
[M-H]- 254.99852 152.5
[M+NH4]+ 274.03962 167.6
[M+K]+ 294.96896 153.0
[M+H-H2O]+ 239.00306 145.5
[M+HCOO]- 301.00400 161.3
[M+CH3COO]- 315.01965 194.4
[M+Na-2H]- 276.98047 149.9
[M]+ 256.00525 153.0
[M]- 256.00635 153.0
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

patents stripe