CID 88562

20490-42-0

Structural Information

Molecular Formula
C13H12O2
SMILES
CC1=CC2=C(C=C1)C(=O)C(=C(C2=O)C)C
InChI
InChI=1S/C13H12O2/c1-7-4-5-10-11(6-7)13(15)9(3)8(2)12(10)14/h4-6H,1-3H3
InChIKey
LWWOWQZGAGVVEU-UHFFFAOYSA-N
Compound name
2,3,6-trimethylnaphthalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

45
Patents

200.08372 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.09100 138.6
[M+Na]+ 223.07294 150.0
[M-H]- 199.07644 144.5
[M+NH4]+ 218.11754 160.2
[M+K]+ 239.04688 146.7
[M+H-H2O]+ 183.08098 133.4
[M+HCOO]- 245.08192 161.2
[M+CH3COO]- 259.09757 189.4
[M+Na-2H]- 221.05839 143.8
[M]+ 200.08317 140.9
[M]- 200.08427 140.9
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