CID 20502766

Chembl3544690

Structural Information

Molecular Formula
C15H18O3
SMILES
CC(C(CC1=CC2=C(C=C1)C=C(C=C2)OC)O)O
InChI
InChI=1S/C15H18O3/c1-10(16)15(17)8-11-3-4-13-9-14(18-2)6-5-12(13)7-11/h3-7,9-10,15-17H,8H2,1-2H3
InChIKey
MCZLAGYGEYMZAQ-UHFFFAOYSA-N
Compound name
1-(6-methoxynaphthalen-2-yl)butane-2,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

246.1256 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.13288 156.2
[M+Na]+ 269.11482 162.6
[M-H]- 245.11832 157.9
[M+NH4]+ 264.15942 173.3
[M+K]+ 285.08876 159.5
[M+H-H2O]+ 229.12286 150.1
[M+HCOO]- 291.12380 174.2
[M+CH3COO]- 305.13945 191.9
[M+Na-2H]- 267.10027 159.6
[M]+ 246.12505 157.1
[M]- 246.12615 157.1
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