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]+ 219.11618 151.0
[M+Na]+ 241.09812 154.9
[M-H]- 217.10162 148.0
[M+NH4]+ 236.14272 165.5
[M+K]+ 257.07206 152.0
[M+H-H2O]+ 201.10616 144.6
[M+HCOO]- 263.10710 158.5
[M+CH3COO]- 277.12275 180.8
[M+Na-2H]- 239.08357 151.7
[M]+ 218.10835 147.1
[M]- 218.10945 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.