CID 377213

Nsc658449

Structural Information

Molecular Formula
C8H6ClNO3
SMILES
CC(=O)NC1=CC(=O)C=C(C1=O)Cl
InChI
InChI=1S/C8H6ClNO3/c1-4(11)10-7-3-5(12)2-6(9)8(7)13/h2-3H,1H3,(H,10,11)
InChIKey
ILENUJYVSDXTOS-UHFFFAOYSA-N
Compound name
N-(5-chloro-3,6-dioxocyclohexa-1,4-dien-1-yl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

199.00362 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.01090 135.4
[M+Na]+ 221.99284 145.5
[M-H]- 197.99634 139.9
[M+NH4]+ 217.03744 155.7
[M+K]+ 237.96678 142.3
[M+H-H2O]+ 182.00088 131.2
[M+HCOO]- 244.00182 155.7
[M+CH3COO]- 258.01747 184.5
[M+Na-2H]- 219.97829 139.8
[M]+ 199.00307 137.5
[M]- 199.00417 137.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.