CID 2761788

3-amino-3-(thiophen-3-yl)propanoic acid

Structural Information

Molecular Formula
C7H9NO2S
SMILES
C1=CSC=C1[C@@H](CC(=O)O)N
InChI
InChI=1S/C7H9NO2S/c8-6(3-7(9)10)5-1-2-11-4-5/h1-2,4,6H,3,8H2,(H,9,10)/t6-/m1/s1
InChIKey
UPDVATYZQLTZOZ-ZCFIWIBFSA-N
Compound name
(3R)-3-amino-3-thiophen-3-ylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

45
Patents

171.0354 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.042676 136.2
[M+Na]+ 194.024618 142.9
[M-H]- 170.028124 138.2
[M+NH4]+ 189.069223 157.3
[M+K]+ 209.998558 140.7
[M+H-H2O]+ 154.032660 130.7
[M+HCOO]- 216.033601 154.2
[M+CH3COO]- 230.049251 175.6
[M+Na-2H]- 192.010066 136.3
[M]+ 171.03485142 135.6
[M]- 171.03594858 135.6
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.