CID 69187490

1007171-35-8

Structural Information

Molecular Formula
C11H14INO4S
SMILES
CC(C)(C)OC(=O)NC1=C(SC(=C1)I)C(=O)OC
InChI
InChI=1S/C11H14INO4S/c1-11(2,3)17-10(15)13-6-5-7(12)18-8(6)9(14)16-4/h5H,1-4H3,(H,13,15)
InChIKey
LAVHSSNMRFDSLQ-UHFFFAOYSA-N
Compound name
methyl 5-iodo-3-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

382.96884 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.97612 178.0
[M+Na]+ 405.95806 178.2
[M-H]- 381.96156 175.2
[M+NH4]+ 401.00266 191.5
[M+K]+ 421.93200 182.7
[M+H-H2O]+ 365.96610 168.7
[M+HCOO]- 427.96704 190.6
[M+CH3COO]- 441.98269 204.5
[M+Na-2H]- 403.94351 165.0
[M]+ 382.96829 180.8
[M]- 382.96939 180.8
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

patents stripe