CID 2005

6-acetamidohexanoic acid

Structural Information

Molecular Formula
C8H15NO3
SMILES
CC(=O)NCCCCCC(=O)O
InChI
InChI=1S/C8H15NO3/c1-7(10)9-6-4-2-3-5-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12)
InChIKey
WDSCBUNMANHPFH-UHFFFAOYSA-N
Compound name
6-acetamidohexanoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

95
References

4806
Patents

173.1052 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 174.11248 139.8
[M+Na]+ 196.09442 145.0
[M-H]- 172.09792 138.4
[M+NH4]+ 191.13902 159.0
[M+K]+ 212.06836 144.4
[M+H-H2O]+ 156.10246 134.5
[M+HCOO]- 218.10340 161.6
[M+CH3COO]- 232.11905 180.6
[M+Na-2H]- 194.07987 142.9
[M]+ 173.10465 140.6
[M]- 173.10575 140.6
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