CID 202526

10584-83-5

Structural Information

Molecular Formula
C34H44I4O4
SMILES
C1=CC=C(C=C1)C2C(C(C2C(=O)OCCCCCCCC(I)I)C3=CC=CC=C3)C(=O)OCCCCCCCC(I)I
InChI
InChI=1S/C34H44I4O4/c35-27(36)21-13-3-1-5-15-23-41-33(39)31-29(25-17-9-7-10-18-25)32(30(31)26-19-11-8-12-20-26)34(40)42-24-16-6-2-4-14-22-28(37)38/h7-12,17-20,27-32H,1-6,13-16,21-24H2
InChIKey
WUGDUIPDWSCNQI-UHFFFAOYSA-N
Compound name
bis(8,8-diiodooctyl) 2,4-diphenylcyclobutane-1,3-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1023.9419 Da
Monoisotopic Mass

12.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1024.9492 267.8
[M+Na]+ 1046.9311 248.8
[M-H]- 1022.9346 259.3
[M+NH4]+ 1041.9757 257.5
[M+K]+ 1062.9051 261.6
[M+H-H2O]+ 1006.9392 250.8
[M+HCOO]- 1068.9401 261.9
[M+CH3COO]- 1082.9558 263.3
[M+Na-2H]- 1044.9166 240.8
[M]+ 1023.9414 265.0
[M]- 1023.9424 265.0
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

No patent data available for this compound.