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

2
Patents

213.08235 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.089626 147.7
[M+Na]+ 236.071568 155.7
[M-H]- 212.075074 150.3
[M+NH4]+ 231.116173 168.0
[M+K]+ 252.045508 152.8
[M+H-H2O]+ 196.079610 142.6
[M+HCOO]- 258.080551 164.5
[M+CH3COO]- 272.096201 188.3
[M+Na-2H]- 234.057016 144.5
[M]+ 213.08180142 149.3
[M]- 213.08289858 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