CID 76606867

2-{[(tert-butoxy)carbonyl]amino}-3-(methylsulfanyl)butanoic acid

Structural Information

Molecular Formula
C10H19NO4S
SMILES
CC(C(C(=O)O)NC(=O)OC(C)(C)C)SC
InChI
InChI=1S/C10H19NO4S/c1-6(16-5)7(8(12)13)11-9(14)15-10(2,3)4/h6-7H,1-5H3,(H,11,14)(H,12,13)
InChIKey
VTYCELLHZDKKLC-UHFFFAOYSA-N
Compound name
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

249.10349 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.11077 158.0
[M+Na]+ 272.09271 161.8
[M-H]- 248.09621 156.5
[M+NH4]+ 267.13731 174.5
[M+K]+ 288.06665 161.5
[M+H-H2O]+ 232.10075 152.6
[M+HCOO]- 294.10169 170.2
[M+CH3COO]- 308.11734 193.3
[M+Na-2H]- 270.07816 156.1
[M]+ 249.10294 161.1
[M]- 249.10404 161.1
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

patents stripe