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

3
Patents

330.14673 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.154006 176.7
[M+Na]+ 353.135948 185.6
[M-H]- 329.139454 183.3
[M+NH4]+ 348.180553 191.7
[M+K]+ 369.109888 182.8
[M+H-H2O]+ 313.143990 170.3
[M+HCOO]- 375.144931 195.5
[M+CH3COO]- 389.160581 207.8
[M+Na-2H]- 351.121396 177.7
[M]+ 330.14618142 182.3
[M]- 330.14727858 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