CID 599945

2,4-pentanedione, 3-(2-pyridylmethylene)-, hydrate

Structural Information

Molecular Formula
C11H11NO2
SMILES
CC(=O)C(=CC1=CC=CC=N1)C(=O)C
InChI
InChI=1S/C11H11NO2/c1-8(13)11(9(2)14)7-10-5-3-4-6-12-10/h3-7H,1-2H3
InChIKey
RPPHOMQYXZMNPP-UHFFFAOYSA-N
Compound name
3-(pyridin-2-ylmethylidene)pentane-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

189.07898 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.08626 140.2
[M+Na]+ 212.06820 146.9
[M-H]- 188.07170 142.3
[M+NH4]+ 207.11280 158.1
[M+K]+ 228.04214 145.1
[M+H-H2O]+ 172.07624 133.5
[M+HCOO]- 234.07718 160.9
[M+CH3COO]- 248.09283 183.3
[M+Na-2H]- 210.05365 143.9
[M]+ 189.07843 140.2
[M]- 189.07953 140.2
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