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

466
Patents

165.04259 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.049866 129.0
[M+Na]+ 188.031808 137.2
[M-H]- 164.035314 134.5
[M+NH4]+ 183.076413 150.2
[M+K]+ 204.005748 136.6
[M+H-H2O]+ 148.039850 123.5
[M+HCOO]- 210.040791 154.1
[M+CH3COO]- 224.056441 180.9
[M+Na-2H]- 186.017256 134.3
[M]+ 165.04204142 128.4
[M]- 165.04313858 128.4
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