CID 6435494

Brn 3154925

Structural Information

Molecular Formula
C11H8I4O3
SMILES
COC(=O)/C=C/COC1=C(C(=C(C=C1I)I)I)I
InChI
InChI=1S/C11H8I4O3/c1-17-8(16)3-2-4-18-11-7(13)5-6(12)9(14)10(11)15/h2-3,5H,4H2,1H3/b3-2+
InChIKey
BTGHHLCQDCNRHK-NSCUHMNNSA-N
Compound name
methyl (E)-4-(2,3,4,6-tetraiodophenoxy)but-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

695.6652 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 696.67248 176.4
[M+Na]+ 718.65442 162.7
[M-H]- 694.65792 168.7
[M+NH4]+ 713.69902 175.3
[M+K]+ 734.62836 176.9
[M+H-H2O]+ 678.66246 165.5
[M+HCOO]- 740.66340 177.1
[M+CH3COO]- 754.67905 239.6
[M+Na-2H]- 716.63987 158.8
[M]+ 695.66465 172.1
[M]- 695.66575 172.1
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.