CID 263529

Nsc98019

Structural Information

Molecular Formula
C17H12O3
SMILES
C1=CC=C(C=C1)CC2=C(C3=CC=CC=C3C(=O)C2=O)O
InChI
InChI=1S/C17H12O3/c18-15-12-8-4-5-9-13(12)16(19)17(20)14(15)10-11-6-2-1-3-7-11/h1-9,18H,10H2
InChIKey
KFSLLTMYOUXBKS-UHFFFAOYSA-N
Compound name
3-benzyl-4-hydroxynaphthalene-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

4
Patents

264.07864 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.08592 157.1
[M+Na]+ 287.06786 166.4
[M-H]- 263.07136 164.0
[M+NH4]+ 282.11246 174.2
[M+K]+ 303.04180 161.2
[M+H-H2O]+ 247.07590 149.7
[M+HCOO]- 309.07684 178.3
[M+CH3COO]- 323.09249 195.9
[M+Na-2H]- 285.05331 162.5
[M]+ 264.07809 157.1
[M]- 264.07919 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