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 173.9
[M+Na]+ 417.95806 175.5
[M-H]- 393.96156 169.9
[M+NH4]+ 413.00266 188.5
[M+K]+ 433.93200 179.5
[M+H-H2O]+ 377.96610 166.6
[M+HCOO]- 439.96704 182.4
[M+CH3COO]- 453.98269 202.8
[M+Na-2H]- 415.94351 160.3
[M]+ 394.96829 176.0
[M]- 394.96939 176.0
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.