CID 502619

1,4-naphthalenedione, 2-methyl-3-undecyl-

Structural Information

Molecular Formula
C22H30O2
SMILES
CCCCCCCCCCCC1=C(C(=O)C2=CC=CC=C2C1=O)C
InChI
InChI=1S/C22H30O2/c1-3-4-5-6-7-8-9-10-11-14-18-17(2)21(23)19-15-12-13-16-20(19)22(18)24/h12-13,15-16H,3-11,14H2,1-2H3
InChIKey
ANINJZDEPNDTPH-UHFFFAOYSA-N
Compound name
2-methyl-3-undecylnaphthalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

326.22458 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.23186 182.4
[M+Na]+ 349.21380 195.5
[M+NH4]+ 344.25840 190.1
[M+K]+ 365.18774 185.6
[M-H]- 325.21730 185.2
[M+Na-2H]- 347.19925 186.5
[M]+ 326.22403 185.1
[M]- 326.22513 185.1
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