CID 104953

Hydroxymethyltrioxsalen

Structural Information

Molecular Formula
C15H14O4
SMILES
CC1=CC(=O)OC2=C(C3=C(C=C12)C(=C(O3)C)CO)C
InChI
InChI=1S/C15H14O4/c1-7-4-13(17)19-14-8(2)15-11(5-10(7)14)12(6-16)9(3)18-15/h4-5,16H,6H2,1-3H3
InChIKey
RGJSDHXSAKMPNM-UHFFFAOYSA-N
Compound name
3-(hydroxymethyl)-2,5,9-trimethylfuro[3,2-g]chromen-7-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

76
References

442
Patents

258.0892 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.09648 154.2
[M+Na]+ 281.07842 168.1
[M-H]- 257.08192 161.9
[M+NH4]+ 276.12302 173.2
[M+K]+ 297.05236 166.1
[M+H-H2O]+ 241.08646 149.4
[M+HCOO]- 303.08740 176.1
[M+CH3COO]- 317.10305 196.8
[M+Na-2H]- 279.06387 160.7
[M]+ 258.08865 162.9
[M]- 258.08975 162.9
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