CID 132344181

2138437-16-6

Structural Information

Molecular Formula

C₇H₁₁NO₄S

SMILES

C1[C@H]2CS(=O)(=O)C[C@]2(CN1)C(=O)O

InChI

InChI=1S/C7H11NO4S/c9-6(10)7-3-8-1-5(7)2-13(11,12)4-7/h5,8H,1-4H2,(H,9,10)/t5-,7-/m0/s1

InChIKey

UOKLXHYZBCFOBJ-FSPLSTOPSA-N

Compound name

(3aR,6aS)-2,2-dioxo-1,3,4,5,6,6a-hexahydrothieno[3,4-c]pyrrole-3a-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 205.04088 Da
Monoisotopic Mass: -3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	206.048156	141.9
[M+Na]+	228.030098	150.7
[M-H]-	204.033604	142.7
[M+NH4]+	223.074703	167.0
[M+K]+	244.004038	148.3
[M+H-H2O]+	188.038140	139.6
[M+HCOO]-	250.039081	155.1
[M+CH3COO]-	264.054731	172.9
[M+Na-2H]-	226.015546	144.3
[M]+	205.04033142	141.1
[M]-	205.04142858	141.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.