CID 53495295

2307739-14-4

Structural Information

Molecular Formula
C8H13NO4S
SMILES
C1[C@@H]2[C@H](CN1)S(=O)(=O)C[C@H]2CC(=O)O
InChI
InChI=1S/C8H13NO4S/c10-8(11)1-5-4-14(12,13)7-3-9-2-6(5)7/h5-7,9H,1-4H2,(H,10,11)/t5-,6+,7+/m1/s1
InChIKey
ZCPXPFGVAIHLQX-VQVTYTSYSA-N
Compound name
2-[(3S,3aR,6aR)-1,1-dioxo-3,3a,4,5,6,6a-hexahydro-2H-thieno[2,3-c]pyrrol-3-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

219.05653 Da
Monoisotopic Mass

-3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.06381 146.5
[M+Na]+ 242.04575 154.8
[M-H]- 218.04925 147.1
[M+NH4]+ 237.09035 169.3
[M+K]+ 258.01969 152.0
[M+H-H2O]+ 202.05379 143.4
[M+HCOO]- 264.05473 159.3
[M+CH3COO]- 278.07038 177.3
[M+Na-2H]- 240.03120 146.2
[M]+ 219.05598 145.9
[M]- 219.05708 145.9
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.