CID 3021769

Sch 1002

Structural Information

Molecular Formula
C9H18N2O2S
SMILES
CC(C)(C(=O)O)SCN1CCNCC1
InChI
InChI=1S/C9H18N2O2S/c1-9(2,8(12)13)14-7-11-5-3-10-4-6-11/h10H,3-7H2,1-2H3,(H,12,13)
InChIKey
YYQURCVWSDVBFH-UHFFFAOYSA-N
Compound name
2-methyl-2-(piperazin-1-ylmethylsulfanyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

218.1089 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.116176 151.0
[M+Na]+ 241.098118 154.9
[M-H]- 217.101624 148.0
[M+NH4]+ 236.142723 165.5
[M+K]+ 257.072058 152.0
[M+H-H2O]+ 201.106160 144.6
[M+HCOO]- 263.107101 158.5
[M+CH3COO]- 277.122751 180.8
[M+Na-2H]- 239.083566 151.7
[M]+ 218.10835142 147.1
[M]- 218.10944858 147.1
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

No patent data available for this compound.