CID 205608

Brn 1431054

Structural Information

Molecular Formula
C12H9ClO4
SMILES
CCOC(=O)C1=C(C(=O)C2=CC=CC=C2O1)Cl
InChI
InChI=1S/C12H9ClO4/c1-2-16-12(15)11-9(13)10(14)7-5-3-4-6-8(7)17-11/h3-6H,2H2,1H3
InChIKey
DTKNMCXKRAUTNS-UHFFFAOYSA-N
Compound name
ethyl 3-chloro-4-oxochromene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

252.01894 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.02622 147.7
[M+Na]+ 275.00816 159.1
[M-H]- 251.01166 153.8
[M+NH4]+ 270.05276 166.0
[M+K]+ 290.98210 156.6
[M+H-H2O]+ 235.01620 142.5
[M+HCOO]- 297.01714 166.0
[M+CH3COO]- 311.03279 192.0
[M+Na-2H]- 272.99361 154.9
[M]+ 252.01839 155.2
[M]- 252.01949 155.2
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.