CID 14015413

Fragransol b

Structural Information

Molecular Formula
C19H22O5
SMILES
CC1C(OC2=C1C=C(C=C2OC)CCO)C3=CC(=C(C=C3)O)OC
InChI
InChI=1S/C19H22O5/c1-11-14-8-12(6-7-20)9-17(23-3)19(14)24-18(11)13-4-5-15(21)16(10-13)22-2/h4-5,8-11,18,20-21H,6-7H2,1-3H3
InChIKey
NBJKTAQUPAAPLZ-UHFFFAOYSA-N
Compound name
4-[5-(2-hydroxyethyl)-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

4
Patents

330.14673 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.15401 176.7
[M+Na]+ 353.13595 185.6
[M-H]- 329.13945 183.3
[M+NH4]+ 348.18055 191.7
[M+K]+ 369.10989 182.8
[M+H-H2O]+ 313.14399 170.3
[M+HCOO]- 375.14493 195.5
[M+CH3COO]- 389.16058 207.8
[M+Na-2H]- 351.12140 177.7
[M]+ 330.14618 182.3
[M]- 330.14728 182.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe