CID 3046221

Bis(2-hydroxyethyl) 2,3,5,6-tetraiodoterephthalate

Structural Information

Molecular Formula
C12H10I4O6
SMILES
C(COC(=O)C1=C(C(=C(C(=C1I)I)C(=O)OCCO)I)I)O
InChI
InChI=1S/C12H10I4O6/c13-7-5(11(19)21-3-1-17)8(14)10(16)6(9(7)15)12(20)22-4-2-18/h17-18H,1-4H2
InChIKey
RWESPVAXWLHUOB-UHFFFAOYSA-N
Compound name
bis(2-hydroxyethyl) 2,3,5,6-tetraiodobenzene-1,4-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

757.6656 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 758.67288 189.1
[M+Na]+ 780.65482 174.8
[M-H]- 756.65832 180.8
[M+NH4]+ 775.69942 186.4
[M+K]+ 796.62876 189.3
[M+H-H2O]+ 740.66286 178.0
[M+HCOO]- 802.66380 188.1
[M+CH3COO]- 816.67945 242.1
[M+Na-2H]- 778.64027 169.8
[M]+ 757.66505 184.9
[M]- 757.66615 184.9
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