CID 16615

2,3-dimethyl-1,4-naphthoquinone

Structural Information

Molecular Formula
C12H10O2
SMILES
CC1=C(C(=O)C2=CC=CC=C2C1=O)C
InChI
InChI=1S/C12H10O2/c1-7-8(2)12(14)10-6-4-3-5-9(10)11(7)13/h3-6H,1-2H3
InChIKey
LGFDNUSAWCHVJN-UHFFFAOYSA-N
Compound name
2,3-dimethylnaphthalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

22
References

344
Patents

186.06808 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.075356 134.7
[M+Na]+ 209.057298 145.6
[M-H]- 185.060804 140.3
[M+NH4]+ 204.101903 156.5
[M+K]+ 225.031238 142.4
[M+H-H2O]+ 169.065340 129.5
[M+HCOO]- 231.066281 157.7
[M+CH3COO]- 245.081931 185.1
[M+Na-2H]- 207.042746 141.1
[M]+ 186.06753142 136.2
[M]- 186.06862858 136.2
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