CID 459277

N-(3,4-dioxocyclohexa-1,5-dien-1-yl)acetamide

Structural Information

Molecular Formula
C8H7NO3
SMILES
CC(=O)NC1=CC(=O)C(=O)C=C1
InChI
InChI=1S/C8H7NO3/c1-5(10)9-6-2-3-7(11)8(12)4-6/h2-4H,1H3,(H,9,10)
InChIKey
ZURSEPSYQSVJFZ-UHFFFAOYSA-N
Compound name
N-(3,4-dioxocyclohexa-1,5-dien-1-yl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

1
Patents

165.04259 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.04987 129.6
[M+Na]+ 188.03181 138.0
[M-H]- 164.03531 133.9
[M+NH4]+ 183.07641 150.1
[M+K]+ 204.00575 136.8
[M+H-H2O]+ 148.03985 124.2
[M+HCOO]- 210.04079 154.4
[M+CH3COO]- 224.05644 179.4
[M+Na-2H]- 186.01726 135.2
[M]+ 165.04204 129.3
[M]- 165.04314 129.3
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