CID 5272806

Methyl 4-(6-chloro-3-methoxy-4-oxo-chromen-2-yl)benzoate

Structural Information

Molecular Formula
C18H13ClO5
SMILES
COC1=C(OC2=C(C1=O)C=C(C=C2)Cl)C3=CC=C(C=C3)C(=O)OC
InChI
InChI=1S/C18H13ClO5/c1-22-17-15(20)13-9-12(19)7-8-14(13)24-16(17)10-3-5-11(6-4-10)18(21)23-2/h3-9H,1-2H3
InChIKey
ADVJKHZLMZEINA-UHFFFAOYSA-N
Compound name
methyl 4-(6-chloro-3-methoxy-4-oxochromen-2-yl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

344.04517 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.05245 173.8
[M+Na]+ 367.03439 185.4
[M-H]- 343.03789 183.3
[M+NH4]+ 362.07899 188.2
[M+K]+ 383.00833 182.2
[M+H-H2O]+ 327.04243 166.4
[M+HCOO]- 389.04337 191.4
[M+CH3COO]- 403.05902 210.7
[M+Na-2H]- 365.01984 178.6
[M]+ 344.04462 183.1
[M]- 344.04572 183.1
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.