CID 156962959

[3-carboxy-2-(4-methylsulfanyl-2-oxobutanoyl)oxypropyl]-trimethylazanium

Structural Information

Molecular Formula
C12H22NO5S
SMILES
C[N+](C)(C)CC(CC(=O)O)OC(=O)C(=O)CCSC
InChI
InChI=1S/C12H21NO5S/c1-13(2,3)8-9(7-11(15)16)18-12(17)10(14)5-6-19-4/h9H,5-8H2,1-4H3/p+1
InChIKey
ZIQIIRWBMMFMDF-UHFFFAOYSA-O
Compound name
[3-carboxy-2-(4-methylsulfanyl-2-oxobutanoyl)oxypropyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

292.12186 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.12914 163.7
[M+Na]+ 315.11108 166.9
[M-H]- 291.11458 163.4
[M+NH4]+ 310.15568 178.7
[M+K]+ 331.08502 161.2
[M+H-H2O]+ 275.11912 160.5
[M+HCOO]- 337.12006 176.8
[M+CH3COO]- 351.13571 196.4
[M+Na-2H]- 313.09653 164.5
[M]+ 292.12131 168.1
[M]- 292.12241 168.1
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.