CID 22397412

1-(6,7-dihydroxynaphthalen-2-yl)-2-methylpropan-1-one

Structural Information

Molecular Formula
C14H14O3
SMILES
CC(C)C(=O)C1=CC2=CC(=C(C=C2C=C1)O)O
InChI
InChI=1S/C14H14O3/c1-8(2)14(17)10-4-3-9-6-12(15)13(16)7-11(9)5-10/h3-8,15-16H,1-2H3
InChIKey
XULAHTUDJRIEMB-UHFFFAOYSA-N
Compound name
1-(6,7-dihydroxynaphthalen-2-yl)-2-methylpropan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

230.0943 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.101576 149.5
[M+Na]+ 253.083518 157.6
[M-H]- 229.087024 151.9
[M+NH4]+ 248.128123 167.5
[M+K]+ 269.057458 154.2
[M+H-H2O]+ 213.091560 144.0
[M+HCOO]- 275.092501 168.0
[M+CH3COO]- 289.108151 189.4
[M+Na-2H]- 251.068966 152.9
[M]+ 230.09375142 149.8
[M]- 230.09484858 149.8
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