CID 125424407

2031258-86-1

Structural Information

Molecular Formula
C12H14INO4S
SMILES
CC(C)(C)OC(=O)N1CC2=C(C1)SC(=C2I)C(=O)O
InChI
InChI=1S/C12H14INO4S/c1-12(2,3)18-11(17)14-4-6-7(5-14)19-9(8(6)13)10(15)16/h4-5H2,1-3H3,(H,15,16)
InChIKey
NLRVLFVQBZMMES-UHFFFAOYSA-N
Compound name
3-iodo-5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

394.96884 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.97612 179.6
[M+Na]+ 417.95806 179.1
[M+NH4]+ 413.00266 181.2
[M+K]+ 433.93200 180.9
[M-H]- 393.96156 171.3
[M+Na-2H]- 415.94351 166.4
[M]+ 394.96829 176.2
[M]- 394.96939 176.2
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.