CID 22337174

3-[(2-{[(tert-butoxy)carbonyl]amino}ethyl)sulfanyl]propanoic acid

Structural Information

Molecular Formula
C10H19NO4S
SMILES
CC(C)(C)OC(=O)NCCSCCC(=O)O
InChI
InChI=1S/C10H19NO4S/c1-10(2,3)15-9(14)11-5-7-16-6-4-8(12)13/h4-7H2,1-3H3,(H,11,14)(H,12,13)
InChIKey
XMSSSAWOIOVXTA-UHFFFAOYSA-N
Compound name
3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

249.10349 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.11077 158.6
[M+Na]+ 272.09271 162.9
[M-H]- 248.09621 156.9
[M+NH4]+ 267.13731 175.2
[M+K]+ 288.06665 161.5
[M+H-H2O]+ 232.10075 152.9
[M+HCOO]- 294.10169 172.8
[M+CH3COO]- 308.11734 191.4
[M+Na-2H]- 270.07816 158.9
[M]+ 249.10294 162.9
[M]- 249.10404 162.9
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