CID 271295

2,5-dihexyl-3,6-dihydroxybenzo-1,4-quinone

Structural Information

Molecular Formula
C18H28O4
SMILES
CCCCCCC1=C(C(=O)C(=C(C1=O)O)CCCCCC)O
InChI
InChI=1S/C18H28O4/c1-3-5-7-9-11-13-15(19)17(21)14(18(22)16(13)20)12-10-8-6-4-2/h19,22H,3-12H2,1-2H3
InChIKey
OHUQCPADVIGHFE-UHFFFAOYSA-N
Compound name
2,5-dihexyl-3,6-dihydroxycyclohexa-2,5-diene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

308.19876 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.20604 174.3
[M+Na]+ 331.18798 180.9
[M-H]- 307.19148 174.8
[M+NH4]+ 326.23258 188.8
[M+K]+ 347.16192 176.4
[M+H-H2O]+ 291.19602 168.1
[M+HCOO]- 353.19696 192.5
[M+CH3COO]- 367.21261 206.3
[M+Na-2H]- 329.17343 172.6
[M]+ 308.19821 178.7
[M]- 308.19931 178.7
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