CID 166174491

N-(5-chloro-4-oxocyclohexa-1,5-dien-1-yl)acetamide

Structural Information

Molecular Formula
C8H8ClNO2
SMILES
CC(=O)NC1=CCC(=O)C(=C1)Cl
InChI
InChI=1S/C8H8ClNO2/c1-5(11)10-6-2-3-8(12)7(9)4-6/h2,4H,3H2,1H3,(H,10,11)
InChIKey
KMRZWJNGUNIKBB-UHFFFAOYSA-N
Compound name
N-(5-chloro-4-oxocyclohexa-1,5-dien-1-yl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

185.02435 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.031626 134.7
[M+Na]+ 208.013568 143.7
[M-H]- 184.017074 138.8
[M+NH4]+ 203.058173 155.5
[M+K]+ 223.987508 140.5
[M+H-H2O]+ 168.021610 130.3
[M+HCOO]- 230.022551 154.6
[M+CH3COO]- 244.038201 182.1
[M+Na-2H]- 205.999016 139.7
[M]+ 185.02380142 135.7
[M]- 185.02489858 135.7
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.