CID 5391260

5,7-dihydroxy-4-propylcoumarin

Structural Information

Molecular Formula
C12H12O4
SMILES
CCCC1=CC(=O)OC2=CC(=CC(=C12)O)O
InChI
InChI=1S/C12H12O4/c1-2-3-7-4-11(15)16-10-6-8(13)5-9(14)12(7)10/h4-6,13-14H,2-3H2,1H3
InChIKey
HDPADVKOPBBPJW-UHFFFAOYSA-N
Compound name
5,7-dihydroxy-4-propylchromen-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

101
Patents

220.07356 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.080836 143.8
[M+Na]+ 243.062778 154.4
[M-H]- 219.066284 147.5
[M+NH4]+ 238.107383 161.5
[M+K]+ 259.036718 152.0
[M+H-H2O]+ 203.070820 138.3
[M+HCOO]- 265.071761 164.3
[M+CH3COO]- 279.087411 185.1
[M+Na-2H]- 241.048226 150.9
[M]+ 220.07301142 147.2
[M]- 220.07410858 147.2
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

patents stripe