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]+ 251.118576 152.5
[M+Na]+ 273.100518 156.5
[M-H]- 249.104024 152.6
[M+NH4]+ 268.145123 169.5
[M+K]+ 289.074458 151.3
[M+H-H2O]+ 233.108560 149.9
[M+HCOO]- 295.109501 165.8
[M+CH3COO]- 309.125151 189.5
[M+Na-2H]- 271.085966 153.9
[M]+ 250.11075142 155.5
[M]- 250.11184858 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