CID 129965918

2-amino-3-(trimethylthiophen-3-yl)propanoic acid hydrochloride

Structural Information

Molecular Formula
C10H15NO2S
SMILES
CC1=C(SC(=C1CC(C(=O)O)N)C)C
InChI
InChI=1S/C10H15NO2S/c1-5-6(2)14-7(3)8(5)4-9(11)10(12)13/h9H,4,11H2,1-3H3,(H,12,13)
InChIKey
SMHRXFBZMHIGTM-UHFFFAOYSA-N
Compound name
2-amino-3-(2,4,5-trimethylthiophen-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

213.08235 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.08963 147.7
[M+Na]+ 236.07157 155.7
[M-H]- 212.07507 150.3
[M+NH4]+ 231.11617 168.0
[M+K]+ 252.04551 152.8
[M+H-H2O]+ 196.07961 142.6
[M+HCOO]- 258.08055 164.5
[M+CH3COO]- 272.09620 188.3
[M+Na-2H]- 234.05702 144.5
[M]+ 213.08180 149.3
[M]- 213.08290 149.3
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

patents stripe