CID 91444

2021-58-1

Structural Information

Molecular Formula
C7H9NO2S
SMILES
C1=CSC(=C1)CC(C(=O)O)N
InChI
InChI=1S/C7H9NO2S/c8-6(7(9)10)4-5-2-1-3-11-5/h1-3,6H,4,8H2,(H,9,10)
InChIKey
WTOFYLAWDLQMBZ-UHFFFAOYSA-N
Compound name
2-amino-3-thiophen-2-ylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

35
References

17574
Patents

171.0354 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.04268 135.8
[M+Na]+ 194.02462 143.6
[M+NH4]+ 189.06922 143.5
[M+K]+ 209.99856 139.8
[M-H]- 170.02812 136.3
[M+Na-2H]- 192.01007 139.0
[M]+ 171.03485 137.1
[M]- 171.03595 137.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe