CID 688557

Ns00059073

Structural Information

Molecular Formula
C12H18N2O2S
SMILES
CC(C)([C@@H](C(=O)O)N)SCCC1=CC=NC=C1
InChI
InChI=1S/C12H18N2O2S/c1-12(2,10(13)11(15)16)17-8-5-9-3-6-14-7-4-9/h3-4,6-7,10H,5,8,13H2,1-2H3,(H,15,16)/t10-/m1/s1
InChIKey
FTTQQYAWBJGECY-SNVBAGLBSA-N
Compound name
(2R)-2-amino-3-methyl-3-(2-pyridin-4-ylethylsulfanyl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

254.1089 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.116176 159.0
[M+Na]+ 277.098118 163.8
[M-H]- 253.101624 158.8
[M+NH4]+ 272.142723 173.6
[M+K]+ 293.072058 160.4
[M+H-H2O]+ 237.106160 152.1
[M+HCOO]- 299.107101 171.9
[M+CH3COO]- 313.122751 193.6
[M+Na-2H]- 275.083566 160.0
[M]+ 254.10835142 159.3
[M]- 254.10944858 159.3
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.