CID 3046223

Terephthalic acid, 2,3,5,6-tetraiodo-, dimethyl ester

Structural Information

Molecular Formula
C10H6I4O4
SMILES
COC(=O)C1=C(C(=C(C(=C1I)I)C(=O)OC)I)I
InChI
InChI=1S/C10H6I4O4/c1-17-9(15)3-5(11)7(13)4(10(16)18-2)8(14)6(3)12/h1-2H3
InChIKey
VNJAFMCJMSJWIF-UHFFFAOYSA-N
Compound name
dimethyl 2,3,5,6-tetraiodobenzene-1,4-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

697.6445 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 698.65178 170.4
[M+Na]+ 720.63372 157.1
[M-H]- 696.63722 163.2
[M+NH4]+ 715.67832 169.4
[M+K]+ 736.60766 172.0
[M+H-H2O]+ 680.64176 159.9
[M+HCOO]- 742.64270 171.1
[M+CH3COO]- 756.65835 240.0
[M+Na-2H]- 718.61917 153.0
[M]+ 697.64395 166.6
[M]- 697.64505 166.6
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