CID 440086

6-acetamido-3-oxohexanoate

Structural Information

Molecular Formula
C8H13NO4
SMILES
CC(=O)NCCCC(=O)CC(=O)O
InChI
InChI=1S/C8H13NO4/c1-6(10)9-4-2-3-7(11)5-8(12)13/h2-5H2,1H3,(H,9,10)(H,12,13)
InChIKey
GICCYAKQXAHHKY-UHFFFAOYSA-N
Compound name
6-acetamido-3-oxohexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

42
Patents

187.08446 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.091736 141.0
[M+Na]+ 210.073678 146.2
[M-H]- 186.077184 139.7
[M+NH4]+ 205.118283 159.4
[M+K]+ 226.047618 146.0
[M+H-H2O]+ 170.081720 135.7
[M+HCOO]- 232.082661 162.2
[M+CH3COO]- 246.098311 182.7
[M+Na-2H]- 208.059126 143.0
[M]+ 187.08391142 141.9
[M]- 187.08500858 141.9
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