CID 3068575

2-mercaptopropionyl carnitine chloride

Structural Information

Molecular Formula
C10H20NO4S
SMILES
CC(C(=O)OC(CC(=O)O)C[N+](C)(C)C)S
InChI
InChI=1S/C10H19NO4S/c1-7(16)10(14)15-8(5-9(12)13)6-11(2,3)4/h7-8H,5-6H2,1-4H3,(H-,12,13,16)/p+1
InChIKey
IRDUWUSDTXFZQB-UHFFFAOYSA-O
Compound name
[3-carboxy-2-(2-sulfanylpropanoyloxy)propyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

250.1113 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.11858 152.5
[M+Na]+ 273.10052 156.5
[M-H]- 249.10402 152.6
[M+NH4]+ 268.14512 169.5
[M+K]+ 289.07446 151.3
[M+H-H2O]+ 233.10856 149.9
[M+HCOO]- 295.10950 165.8
[M+CH3COO]- 309.12515 189.5
[M+Na-2H]- 271.08597 153.9
[M]+ 250.11075 155.5
[M]- 250.11185 155.5
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

patents stripe