CID 22015955

Schembl5077834

Structural Information

Molecular Formula
C6H8O3
SMILES
CC(C=C)C(=O)C(=O)O
InChI
InChI=1S/C6H8O3/c1-3-4(2)5(7)6(8)9/h3-4H,1H2,2H3,(H,8,9)
InChIKey
HHJQRIOBHKYWKQ-UHFFFAOYSA-N
Compound name
3-methyl-2-oxopent-4-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

128.04735 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 129.054626 124.1
[M+Na]+ 151.036568 131.1
[M-H]- 127.040074 123.3
[M+NH4]+ 146.081173 145.3
[M+K]+ 167.010508 130.9
[M+H-H2O]+ 111.044610 120.0
[M+HCOO]- 173.045551 144.7
[M+CH3COO]- 187.061201 170.3
[M+Na-2H]- 149.022016 127.0
[M]+ 128.04680142 123.8
[M]- 128.04789858 123.8
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

patents stripe