CID 53432205

Schembl354379

Structural Information

Molecular Formula
C8H7NO3
SMILES
CC(=O)N=C1CC(=O)C=CC1=O
InChI
InChI=1S/C8H7NO3/c1-5(10)9-7-4-6(11)2-3-8(7)12/h2-3H,4H2,1H3
InChIKey
VTCDEJZIEHTNBC-UHFFFAOYSA-N
Compound name
N-(2,5-dioxocyclohex-3-en-1-ylidene)acetamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

390
Patents

165.04259 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.04987 132.7
[M+Na]+ 188.03181 143.5
[M+NH4]+ 183.07641 139.9
[M+K]+ 204.00575 138.6
[M-H]- 164.03531 133.9
[M+Na-2H]- 186.01726 137.6
[M]+ 165.04204 134.2
[M]- 165.04314 134.2
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