CID 83967153

1555902-65-2

Structural Information

Molecular Formula
C11H21NO4S
SMILES
CC(C)(C)OC(=O)NCCCSCCC(=O)O
InChI
InChI=1S/C11H21NO4S/c1-11(2,3)16-10(15)12-6-4-7-17-8-5-9(13)14/h4-8H2,1-3H3,(H,12,15)(H,13,14)
InChIKey
HIVGKEQMXBMKOR-UHFFFAOYSA-N
Compound name
3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylsulfanyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

263.11914 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.12642 163.0
[M+Na]+ 286.10836 166.9
[M-H]- 262.11186 161.1
[M+NH4]+ 281.15296 179.1
[M+K]+ 302.08230 165.3
[M+H-H2O]+ 246.11640 157.2
[M+HCOO]- 308.11734 176.9
[M+CH3COO]- 322.13299 194.4
[M+Na-2H]- 284.09381 162.8
[M]+ 263.11859 167.7
[M]- 263.11969 167.7
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.