CID 53393319

1202889-58-4

Structural Information

Molecular Formula
C12H13ClO4
SMILES
CCOC(=O)C1CCOC2=CC(=C(C=C12)Cl)O
InChI
InChI=1S/C12H13ClO4/c1-2-16-12(15)7-3-4-17-11-6-10(14)9(13)5-8(7)11/h5-7,14H,2-4H2,1H3
InChIKey
RXVPHMIRHIHSOQ-UHFFFAOYSA-N
Compound name
ethyl 6-chloro-7-hydroxy-3,4-dihydro-2H-chromene-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

28
Patents

256.05023 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.05751 151.9
[M+Na]+ 279.03945 160.5
[M-H]- 255.04295 155.8
[M+NH4]+ 274.08405 169.2
[M+K]+ 295.01339 158.0
[M+H-H2O]+ 239.04749 147.1
[M+HCOO]- 301.04843 165.6
[M+CH3COO]- 315.06408 190.9
[M+Na-2H]- 277.02490 156.7
[M]+ 256.04968 155.3
[M]- 256.05078 155.3
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

patents stripe