CID 3021955

Sch 1003

Structural Information

Molecular Formula
C9H17NO2S
SMILES
CC(C)(C(=O)O)SCN1CCCC1
InChI
InChI=1S/C9H17NO2S/c1-9(2,8(11)12)13-7-10-5-3-4-6-10/h3-7H2,1-2H3,(H,11,12)
InChIKey
BBVIPYNNUIYKFH-UHFFFAOYSA-N
Compound name
2-methyl-2-(pyrrolidin-1-ylmethylsulfanyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

203.098 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.10528 148.0
[M+Na]+ 226.08722 155.0
[M+NH4]+ 221.13182 155.0
[M+K]+ 242.06116 151.0
[M-H]- 202.09072 146.7
[M+Na-2H]- 224.07267 149.4
[M]+ 203.09745 148.7
[M]- 203.09855 148.7
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.