CID 3136

6956-96-3

Structural Information

Molecular Formula
C12H10O4
SMILES
COC1=C(C(=O)C2=CC=CC=C2C1=O)OC
InChI
InChI=1S/C12H10O4/c1-15-11-9(13)7-5-3-4-6-8(7)10(14)12(11)16-2/h3-6H,1-2H3
InChIKey
ZEGDFCCYTFPECB-UHFFFAOYSA-N
Compound name
2,3-dimethoxynaphthalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

146
References

2172
Patents

218.0579 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.06518 141.2
[M+Na]+ 241.04712 151.7
[M-H]- 217.05062 146.7
[M+NH4]+ 236.09172 161.4
[M+K]+ 257.02106 149.8
[M+H-H2O]+ 201.05516 135.4
[M+HCOO]- 263.05610 164.5
[M+CH3COO]- 277.07175 189.4
[M+Na-2H]- 239.03257 147.6
[M]+ 218.05735 145.5
[M]- 218.05845 145.5
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