CID 119073

8-methylpsoralen

Structural Information

Molecular Formula
C12H8O3
SMILES
CC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2
InChI
InChI=1S/C12H8O3/c1-7-11-9(4-5-14-11)6-8-2-3-10(13)15-12(7)8/h2-6H,1H3
InChIKey
IVUMRIXSXVKOMB-UHFFFAOYSA-N
Compound name
9-methylfuro[3,2-g]chromen-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

51
Patents

200.04735 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.054626 135.6
[M+Na]+ 223.036568 148.9
[M-H]- 199.040074 144.2
[M+NH4]+ 218.081173 157.0
[M+K]+ 239.010508 147.7
[M+H-H2O]+ 183.044610 130.8
[M+HCOO]- 245.045551 160.1
[M+CH3COO]- 259.061201 152.0
[M+Na-2H]- 221.022016 146.3
[M]+ 200.04680142 142.5
[M]- 200.04789858 142.5
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