CID 58483049

3-(tert-butylsulfanyl)-2-acetamidopropanoic acid

Structural Information

Molecular Formula
C9H17NO3S
SMILES
CC(=O)NC(CSC(C)(C)C)C(=O)O
InChI
InChI=1S/C9H17NO3S/c1-6(11)10-7(8(12)13)5-14-9(2,3)4/h7H,5H2,1-4H3,(H,10,11)(H,12,13)
InChIKey
DLMWKKBRGFAKDE-UHFFFAOYSA-N
Compound name
2-acetamido-3-tert-butylsulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

219.09291 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.100186 150.8
[M+Na]+ 242.082128 155.4
[M-H]- 218.085634 149.5
[M+NH4]+ 237.126733 168.6
[M+K]+ 258.056068 154.3
[M+H-H2O]+ 202.090170 145.7
[M+HCOO]- 264.091111 164.1
[M+CH3COO]- 278.106761 187.9
[M+Na-2H]- 240.067576 150.3
[M]+ 219.09236142 152.8
[M]- 219.09345858 152.8
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