CID 5776876

Coumarin deriv

Structural Information

Molecular Formula
C19H18O5
SMILES
CC1=CC(OC1=O)C/C(=C/COC2=CC3=C(C=C2)C=CC(=O)O3)/C
InChI
InChI=1S/C19H18O5/c1-12(9-16-10-13(2)19(21)23-16)7-8-22-15-5-3-14-4-6-18(20)24-17(14)11-15/h3-7,10-11,16H,8-9H2,1-2H3/b12-7+
InChIKey
CFNMUZCFSDMZPQ-KPKJPENVSA-N
Compound name
7-[(E)-3-methyl-4-(4-methyl-5-oxo-2H-furan-2-yl)but-2-enoxy]chromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

9
Patents

326.11542 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.12270 174.6
[M+Na]+ 349.10464 183.4
[M-H]- 325.10814 184.0
[M+NH4]+ 344.14924 189.0
[M+K]+ 365.07858 181.7
[M+H-H2O]+ 309.11268 167.8
[M+HCOO]- 371.11362 195.0
[M+CH3COO]- 385.12927 208.4
[M+Na-2H]- 347.09009 177.1
[M]+ 326.11487 180.7
[M]- 326.11597 180.7
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.