CID 585939

Demethylvestitol

Structural Information

Molecular Formula
C15H14O4
SMILES
C1C(COC2=C1C=CC(=C2)O)C3=C(C=C(C=C3)O)O
InChI
InChI=1S/C15H14O4/c16-11-3-4-13(14(18)6-11)10-5-9-1-2-12(17)7-15(9)19-8-10/h1-4,6-7,10,16-18H,5,8H2
InChIKey
CJZBXHPHEBCWLV-UHFFFAOYSA-N
Compound name
4-(7-hydroxy-3,4-dihydro-2H-chromen-3-yl)benzene-1,3-diol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

208
References

5
Patents

258.0892 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.09648 155.6
[M+Na]+ 281.07842 163.4
[M-H]- 257.08192 160.3
[M+NH4]+ 276.12302 170.3
[M+K]+ 297.05236 159.9
[M+H-H2O]+ 241.08646 148.8
[M+HCOO]- 303.08740 171.9
[M+CH3COO]- 317.10305 167.0
[M+Na-2H]- 279.06387 161.0
[M]+ 258.08865 153.5
[M]- 258.08975 153.5
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