CID 61935546

2-amino-2-methyl-3-(phenylsulfanyl)propanoic acid

Structural Information

Molecular Formula
C10H13NO2S
SMILES
CC(CSC1=CC=CC=C1)(C(=O)O)N
InChI
InChI=1S/C10H13NO2S/c1-10(11,9(12)13)7-14-8-5-3-2-4-6-8/h2-6H,7,11H2,1H3,(H,12,13)
InChIKey
FXGMONODHFTVFP-UHFFFAOYSA-N
Compound name
2-amino-2-methyl-3-phenylsulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

211.0667 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.07398 146.2
[M+Na]+ 234.05592 152.2
[M-H]- 210.05942 147.8
[M+NH4]+ 229.10052 164.0
[M+K]+ 250.02986 148.9
[M+H-H2O]+ 194.06396 140.4
[M+HCOO]- 256.06490 162.0
[M+CH3COO]- 270.08055 184.1
[M+Na-2H]- 232.04137 149.1
[M]+ 211.06615 145.9
[M]- 211.06725 145.9
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.