CID 439756

O-acetylcarnitinium

Structural Information

Molecular Formula
C9H18NO4
SMILES
CC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C
InChI
InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/p+1/t8-/m1/s1
InChIKey
RDHQFKQIGNGIED-MRVPVSSYSA-O
Compound name
[(2R)-2-acetyloxy-3-carboxypropyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

1686
References

13344
Patents

204.12358 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.13086 143.2
[M+Na]+ 227.11280 152.2
[M+NH4]+ 222.15740 149.6
[M+K]+ 243.08674 150.9
[M-H]- 203.11630 142.1
[M+Na-2H]- 225.09825 145.4
[M]+ 204.12303 144.1
[M]- 204.12413 144.1
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