CID 118753585

Chembl3544692

Structural Information

Molecular Formula
C14H16O3
SMILES
CC(C(CC1=CC2=C(C=C1)C=C(C=C2)O)O)O
InChI
InChI=1S/C14H16O3/c1-9(15)14(17)7-10-2-3-12-8-13(16)5-4-11(12)6-10/h2-6,8-9,14-17H,7H2,1H3
InChIKey
VURKJRPIIZIBLT-UHFFFAOYSA-N
Compound name
1-(6-hydroxynaphthalen-2-yl)butane-2,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

232.10994 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.11722 151.8
[M+Na]+ 255.09916 158.3
[M-H]- 231.10266 152.4
[M+NH4]+ 250.14376 168.8
[M+K]+ 271.07310 154.6
[M+H-H2O]+ 215.10720 146.3
[M+HCOO]- 277.10814 168.6
[M+CH3COO]- 291.12379 186.5
[M+Na-2H]- 253.08461 155.4
[M]+ 232.10939 150.6
[M]- 232.11049 150.6
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

No patent data available for this compound.