CID 141272054

(2r)-3-amino-3-oxo-2-thiophen-3-ylpropanoic acid

Structural Information

Molecular Formula
C7H7NO3S
SMILES
C1=CSC=C1[C@H](C(=O)N)C(=O)O
InChI
InChI=1S/C7H7NO3S/c8-6(9)5(7(10)11)4-1-2-12-3-4/h1-3,5H,(H2,8,9)(H,10,11)/t5-/m1/s1
InChIKey
ZDFFKDHODIXNNU-RXMQYKEDSA-N
Compound name
(2R)-3-amino-3-oxo-2-thiophen-3-ylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

185.01466 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.021936 139.1
[M+Na]+ 208.003878 145.6
[M-H]- 184.007384 141.2
[M+NH4]+ 203.048483 159.3
[M+K]+ 223.977818 143.8
[M+H-H2O]+ 168.011920 133.6
[M+HCOO]- 230.012861 156.4
[M+CH3COO]- 244.028511 177.8
[M+Na-2H]- 205.989326 138.2
[M]+ 185.01411142 138.5
[M]- 185.01520858 138.5
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.