CID 16217726

1,4-bis(3,7-dimethyloctyl)-2,5-diiodobenzene

Structural Information

Molecular Formula
C26H44I2
SMILES
CC(C)CCCC(C)CCC1=CC(=C(C=C1I)CCC(C)CCCC(C)C)I
InChI
InChI=1S/C26H44I2/c1-19(2)9-7-11-21(5)13-15-23-17-26(28)24(18-25(23)27)16-14-22(6)12-8-10-20(3)4/h17-22H,7-16H2,1-6H3
InChIKey
LJNUMLPEKWLXIO-UHFFFAOYSA-N
Compound name
1,4-bis(3,7-dimethyloctyl)-2,5-diiodobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

610.15326 Da
Monoisotopic Mass

12.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.16054 215.6
[M+Na]+ 633.14248 203.7
[M-H]- 609.14598 205.3
[M+NH4]+ 628.18708 217.9
[M+K]+ 649.11642 211.2
[M+H-H2O]+ 593.15052 202.1
[M+HCOO]- 655.15146 219.7
[M+CH3COO]- 669.16711 245.6
[M+Na-2H]- 631.12793 191.2
[M]+ 610.15271 214.4
[M]- 610.15381 214.4
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.