CID 508461

2-[(2-octylsulfonylacetyl)amino]acetic acid

Structural Information

Molecular Formula
C12H23NO5S
SMILES
CCCCCCCCS(=O)(=O)CC(=O)NCC(=O)O
InChI
InChI=1S/C12H23NO5S/c1-2-3-4-5-6-7-8-19(17,18)10-11(14)13-9-12(15)16/h2-10H2,1H3,(H,13,14)(H,15,16)
InChIKey
HZKFGDFZUSCQIG-UHFFFAOYSA-N
Compound name
2-[(2-octylsulfonylacetyl)amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

293.1297 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.13698 168.0
[M+Na]+ 316.11892 171.6
[M-H]- 292.12242 165.7
[M+NH4]+ 311.16352 182.4
[M+K]+ 332.09286 169.0
[M+H-H2O]+ 276.12696 161.8
[M+HCOO]- 338.12790 182.1
[M+CH3COO]- 352.14355 199.3
[M+Na-2H]- 314.10437 167.6
[M]+ 293.12915 173.2
[M]- 293.13025 173.2
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.