CID 2456580

21241-42-9

Structural Information

Molecular Formula
C14H21NO3
SMILES
C1C2CC3CC1CC(C2)(C3)C(=O)NCCC(=O)O
InChI
InChI=1S/C14H21NO3/c16-12(17)1-2-15-13(18)14-6-9-3-10(7-14)5-11(4-9)8-14/h9-11H,1-8H2,(H,15,18)(H,16,17)
InChIKey
UARMCZINRRNOQP-UHFFFAOYSA-N
Compound name
3-(adamantane-1-carbonylamino)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

5
Patents

251.15215 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.159426 158.6
[M+Na]+ 274.141368 158.7
[M-H]- 250.144874 151.8
[M+NH4]+ 269.185973 181.2
[M+K]+ 290.115308 156.1
[M+H-H2O]+ 234.149410 153.2
[M+HCOO]- 296.150351 163.5
[M+CH3COO]- 310.166001 165.5
[M+Na-2H]- 272.126816 167.5
[M]+ 251.15160142 158.0
[M]- 251.15269858 158.0
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