CID 231086

2348-74-5

Structural Information

Molecular Formula
C12H9NO3
SMILES
CC(=O)NC1=CC(=O)C2=CC=CC=C2C1=O
InChI
InChI=1S/C12H9NO3/c1-7(14)13-10-6-11(15)8-4-2-3-5-9(8)12(10)16/h2-6H,1H3,(H,13,14)
InChIKey
CHRDDMHFEJSYTL-UHFFFAOYSA-N
Compound name
N-(1,4-dioxonaphthalen-2-yl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

215.05824 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.065516 142.0
[M+Na]+ 238.047458 150.9
[M-H]- 214.050964 147.1
[M+NH4]+ 233.092063 161.6
[M+K]+ 254.021398 148.1
[M+H-H2O]+ 198.055500 136.0
[M+HCOO]- 260.056441 165.3
[M+CH3COO]- 274.072091 190.4
[M+Na-2H]- 236.032906 148.1
[M]+ 215.05769142 142.3
[M]- 215.05878858 142.3
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