CID 13457809

Sadta

Structural Information

Molecular Formula
C5H7NO2S
SMILES
C1[C@H](C=C(S1)C(=O)O)N
InChI
InChI=1S/C5H7NO2S/c6-3-1-4(5(7)8)9-2-3/h1,3H,2,6H2,(H,7,8)/t3-/m0/s1
InChIKey
UPSMRUXNZUWKMB-VKHMYHEASA-N
Compound name
(3S)-3-amino-2,3-dihydrothiophene-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

49
Patents

145.01974 Da
Monoisotopic Mass

-2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 146.02702 127.7
[M+Na]+ 168.00896 135.4
[M-H]- 144.01246 130.0
[M+NH4]+ 163.05356 150.1
[M+K]+ 183.98290 133.4
[M+H-H2O]+ 128.01700 122.9
[M+HCOO]- 190.01794 145.8
[M+CH3COO]- 204.03359 170.2
[M+Na-2H]- 165.99441 128.4
[M]+ 145.01919 125.9
[M]- 145.02029 125.9
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