CID 132327927

2126160-74-3

Structural Information

Molecular Formula
C13H21NO6S
SMILES
CC(C)(C)OC(=O)N1CC2C(C1)S(=O)(=O)CC2CC(=O)O
InChI
InChI=1S/C13H21NO6S/c1-13(2,3)20-12(17)14-5-9-8(4-11(15)16)7-21(18,19)10(9)6-14/h8-10H,4-7H2,1-3H3,(H,15,16)
InChIKey
MIEJNRBQRDCQHK-UHFFFAOYSA-N
Compound name
2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-3-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

319.10895 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.11623 171.9
[M+Na]+ 342.09817 179.1
[M-H]- 318.10167 173.7
[M+NH4]+ 337.14277 191.6
[M+K]+ 358.07211 177.9
[M+H-H2O]+ 302.10621 169.6
[M+HCOO]- 364.10715 182.6
[M+CH3COO]- 378.12280 198.6
[M+Na-2H]- 340.08362 170.6
[M]+ 319.10840 176.3
[M]- 319.10950 176.3
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.