CID 12963667

1,3,5,7-tetrakis(4-iodophenyl)adamantane

Structural Information

Molecular Formula
C34H28I4
SMILES
C1C2(CC3(CC1(CC(C2)(C3)C4=CC=C(C=C4)I)C5=CC=C(C=C5)I)C6=CC=C(C=C6)I)C7=CC=C(C=C7)I
InChI
InChI=1S/C34H28I4/c35-27-9-1-23(2-10-27)31-17-32(24-3-11-28(36)12-4-24)20-33(18-31,25-5-13-29(37)14-6-25)22-34(19-31,21-32)26-7-15-30(38)16-8-26/h1-16H,17-22H2
InChIKey
HTGPRXPCTBXRBH-UHFFFAOYSA-N
Compound name
1,3,5,7-tetrakis(4-iodophenyl)adamantane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

67
Patents

943.837 Da
Monoisotopic Mass

12.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 944.84428 240.8
[M+Na]+ 966.82622 225.6
[M-H]- 942.82972 231.3
[M+NH4]+ 961.87082 238.4
[M+K]+ 982.80016 234.5
[M+H-H2O]+ 926.83426 222.5
[M+HCOO]- 988.83520 232.3
[M+CH3COO]- 1002.8509 231.0
[M+Na-2H]- 964.81167 223.0
[M]+ 943.83645 231.4
[M]- 943.83755 231.4
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