CID 54678601

3-acetyltetramic acid

Structural Information

Molecular Formula
C6H7NO3
SMILES
CC(=O)C1=C(CNC1=O)O
InChI
InChI=1S/C6H7NO3/c1-3(8)5-4(9)2-7-6(5)10/h9H,2H2,1H3,(H,7,10)
InChIKey
PHWJWQHPYLBZPF-UHFFFAOYSA-N
Compound name
4-acetyl-3-hydroxy-1,2-dihydropyrrol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

10
Patents

141.04259 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 142.049866 126.1
[M+Na]+ 164.031808 134.8
[M-H]- 140.035314 126.2
[M+NH4]+ 159.076413 146.9
[M+K]+ 180.005748 133.0
[M+H-H2O]+ 124.039850 121.1
[M+HCOO]- 186.040791 146.6
[M+CH3COO]- 200.056441 167.6
[M+Na-2H]- 162.017256 129.0
[M]+ 141.04204142 123.9
[M]- 141.04313858 123.9
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