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]+ 220.10019 150.8
[M+Na]+ 242.08213 155.4
[M-H]- 218.08563 149.5
[M+NH4]+ 237.12673 168.6
[M+K]+ 258.05607 154.3
[M+H-H2O]+ 202.09017 145.7
[M+HCOO]- 264.09111 164.1
[M+CH3COO]- 278.10676 187.9
[M+Na-2H]- 240.06758 150.3
[M]+ 219.09236 152.8
[M]- 219.09346 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