CID 44257524

Sepiol

Structural Information

Molecular Formula
C16H14O5
SMILES
COC1=C(C(=C(C=C1)C2=CC3=C(C=C(C=C3)O)OC2)O)O
InChI
InChI=1S/C16H14O5/c1-20-13-5-4-12(15(18)16(13)19)10-6-9-2-3-11(17)7-14(9)21-8-10/h2-7,17-19H,8H2,1H3
InChIKey
XUHWJLMOAFPKEV-UHFFFAOYSA-N
Compound name
3-(7-hydroxy-2H-chromen-3-yl)-6-methoxybenzene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

154
Patents

286.08414 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.09142 162.3
[M+Na]+ 309.07336 171.3
[M-H]- 285.07686 167.7
[M+NH4]+ 304.11796 176.1
[M+K]+ 325.04730 168.4
[M+H-H2O]+ 269.08140 155.1
[M+HCOO]- 331.08234 179.8
[M+CH3COO]- 345.09799 195.7
[M+Na-2H]- 307.05881 167.5
[M]+ 286.08359 163.9
[M]- 286.08469 163.9
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