CID 118743

Butyl 2,3,4,6-tetraiodobenzoate

Structural Information

Molecular Formula
C11H10I4O2
SMILES
CCCCOC(=O)C1=C(C(=C(C=C1I)I)I)I
InChI
InChI=1S/C11H10I4O2/c1-2-3-4-17-11(16)8-6(12)5-7(13)9(14)10(8)15/h5H,2-4H2,1H3
InChIKey
DMTBZBBVYHFVLH-UHFFFAOYSA-N
Compound name
butyl 2,3,4,6-tetraiodobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

681.686 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 682.69328 174.6
[M+Na]+ 704.67522 160.7
[M-H]- 680.67872 166.8
[M+NH4]+ 699.71982 173.7
[M+K]+ 720.64916 175.0
[M+H-H2O]+ 664.68326 163.7
[M+HCOO]- 726.68420 175.1
[M+CH3COO]- 740.69985 239.3
[M+Na-2H]- 702.66067 157.0
[M]+ 681.68545 170.0
[M]- 681.68655 170.0
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

patents stripe