CID 249306

18389-46-3

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

1
References

394
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

literature stripe

Patent stripe

patents stripe