CID 194080

6-acetamido-2-oxohexanoic acid

Structural Information

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

2D Structure

compound 2d structure
3
Annotation Hits

2
References

9
Patents

187.08446 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.09174 141.0
[M+Na]+ 210.07368 146.2
[M-H]- 186.07718 139.7
[M+NH4]+ 205.11828 159.4
[M+K]+ 226.04762 146.0
[M+H-H2O]+ 170.08172 135.7
[M+HCOO]- 232.08266 162.2
[M+CH3COO]- 246.09831 182.7
[M+Na-2H]- 208.05913 143.0
[M]+ 187.08391 141.9
[M]- 187.08501 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

literature stripe

Patent stripe

patents stripe