CID 131750844

1-phenyl-6,7-dihydroxy-isochroman

Structural Information

Molecular Formula
C15H14O3
SMILES
C1COCC2=C(C(=C(C=C21)O)O)C3=CC=CC=C3
InChI
InChI=1S/C15H14O3/c16-13-8-11-6-7-18-9-12(11)14(15(13)17)10-4-2-1-3-5-10/h1-5,8,16-17H,6-7,9H2
InChIKey
VRLJYLQPMSKUMO-UHFFFAOYSA-N
Compound name
8-phenyl-3,4-dihydro-1H-isochromene-6,7-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

23
Patents

242.0943 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.10158 151.9
[M+Na]+ 265.08352 159.4
[M-H]- 241.08702 157.7
[M+NH4]+ 260.12812 167.8
[M+K]+ 281.05746 156.1
[M+H-H2O]+ 225.09156 145.0
[M+HCOO]- 287.09250 169.6
[M+CH3COO]- 301.10815 163.8
[M+Na-2H]- 263.06897 158.5
[M]+ 242.09375 149.8
[M]- 242.09485 149.8
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