CID 147412

Hexahydrohippurate

Structural Information

Molecular Formula
C9H15NO3
SMILES
C1CCC(CC1)C(=O)NCC(=O)O
InChI
InChI=1S/C9H15NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h7H,1-6H2,(H,10,13)(H,11,12)
InChIKey
ROXXNENGCGLRSW-UHFFFAOYSA-N
Compound name
2-(cyclohexanecarbonylamino)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

72
Patents

185.1052 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.11248 141.3
[M+Na]+ 208.09442 144.3
[M-H]- 184.09792 142.4
[M+NH4]+ 203.13902 159.4
[M+K]+ 224.06836 143.4
[M+H-H2O]+ 168.10246 135.4
[M+HCOO]- 230.10340 160.0
[M+CH3COO]- 244.11905 180.2
[M+Na-2H]- 206.07987 143.8
[M]+ 185.10465 135.8
[M]- 185.10575 135.8
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

No patent data available for this compound.