CID 10708341

6-(3-methyl-1,4-dioxo-1,4-dihydronaphthalen-2-yl)hexanoic acid

Structural Information

Molecular Formula
C17H18O4
SMILES
CC1=C(C(=O)C2=CC=CC=C2C1=O)CCCCCC(=O)O
InChI
InChI=1S/C17H18O4/c1-11-12(7-3-2-4-10-15(18)19)17(21)14-9-6-5-8-13(14)16(11)20/h5-6,8-9H,2-4,7,10H2,1H3,(H,18,19)
InChIKey
ICGRXHWXPCXIKM-UHFFFAOYSA-N
Compound name
6-(3-methyl-1,4-dioxonaphthalen-2-yl)hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

4
Patents

286.1205 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.127776 163.9
[M+Na]+ 309.109718 171.7
[M-H]- 285.113224 167.0
[M+NH4]+ 304.154323 180.4
[M+K]+ 325.083658 167.6
[M+H-H2O]+ 269.117760 157.5
[M+HCOO]- 331.118701 183.0
[M+CH3COO]- 345.134351 202.1
[M+Na-2H]- 307.095166 165.9
[M]+ 286.11995142 166.7
[M]- 286.12104858 166.7
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