CID 5458823

Coumarin derivative

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-GHXNOFRVSA-N
Compound name
7-[(Z)-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

16309
References

14075
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

literature stripe

Patent stripe

patents stripe