CID 11088

Thymol iodide

Structural Information

Molecular Formula
C20H24I2O2
SMILES
CC1=CC(=C(C=C1C2=CC(=C(C=C2C)OI)C(C)C)C(C)C)OI
InChI
InChI=1S/C20H24I2O2/c1-11(2)15-9-17(13(5)7-19(15)23-21)18-10-16(12(3)4)20(24-22)8-14(18)6/h7-12H,1-6H3
InChIKey
SHOKWSLXDAIZPP-UHFFFAOYSA-N
Compound name
[4-(4-iodooxy-2-methyl-5-propan-2-ylphenyl)-5-methyl-2-propan-2-ylphenyl] hypoiodite
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

10
References

1039
Patents

549.9866 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 550.99388 191.9
[M+Na]+ 572.97582 185.1
[M-H]- 548.97932 185.8
[M+NH4]+ 568.02042 196.3
[M+K]+ 588.94976 193.8
[M+H-H2O]+ 532.98386 178.3
[M+HCOO]- 594.98480 200.5
[M+CH3COO]- 609.00045 233.1
[M+Na-2H]- 570.96127 172.8
[M]+ 549.98605 190.9
[M]- 549.98715 190.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe