CID 813587

2,7-di-tert-butyl-1,4-naphthoquinone

Structural Information

Molecular Formula
C18H22O2
SMILES
CC(C)(C)C1=CC2=C(C=C1)C(=O)C=C(C2=O)C(C)(C)C
InChI
InChI=1S/C18H22O2/c1-17(2,3)11-7-8-12-13(9-11)16(20)14(10-15(12)19)18(4,5)6/h7-10H,1-6H3
InChIKey
SCNIHHSZHHPWDN-UHFFFAOYSA-N
Compound name
2,7-ditert-butylnaphthalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

270.162 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.16928 162.4
[M+Na]+ 293.15122 171.6
[M-H]- 269.15472 167.6
[M+NH4]+ 288.19582 181.1
[M+K]+ 309.12516 168.1
[M+H-H2O]+ 253.15926 157.3
[M+HCOO]- 315.16020 180.0
[M+CH3COO]- 329.17585 202.8
[M+Na-2H]- 291.13667 167.4
[M]+ 270.16145 164.9
[M]- 270.16255 164.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe