CID 72754

5397-78-4

Structural Information

Molecular Formula
C12H8ClNO3
SMILES
CC(=O)NC1=C(C(=O)C2=CC=CC=C2C1=O)Cl
InChI
InChI=1S/C12H8ClNO3/c1-6(15)14-10-9(13)11(16)7-4-2-3-5-8(7)12(10)17/h2-5H,1H3,(H,14,15)
InChIKey
OMXMYDUYAUOFRX-UHFFFAOYSA-N
Compound name
N-(3-chloro-1,4-dioxonaphthalen-2-yl)acetamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

44
Patents

249.01927 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.02655 148.4
[M+Na]+ 272.00849 159.1
[M-H]- 248.01199 153.7
[M+NH4]+ 267.05309 167.9
[M+K]+ 287.98243 154.5
[M+H-H2O]+ 232.01653 143.6
[M+HCOO]- 294.01747 167.2
[M+CH3COO]- 308.03312 195.5
[M+Na-2H]- 269.99394 153.4
[M]+ 249.01872 151.4
[M]- 249.01982 151.4
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