CID 4324870

2'-iodo-2,6,2'',6''-tetramethyl-(1,1',3',1'')terphenyl

Structural Information

Molecular Formula
C22H21I
SMILES
CC1=C(C(=CC=C1)C)C2=C(C(=CC=C2)C3=C(C=CC=C3C)C)I
InChI
InChI=1S/C22H21I/c1-14-8-5-9-15(2)20(14)18-12-7-13-19(22(18)23)21-16(3)10-6-11-17(21)4/h5-13H,1-4H3
InChIKey
NRSKVLSHRWJCKJ-UHFFFAOYSA-N
Compound name
1,3-bis(2,6-dimethylphenyl)-2-iodobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

412.0688 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.07608 179.4
[M+Na]+ 435.05802 181.8
[M-H]- 411.06152 182.0
[M+NH4]+ 430.10262 190.1
[M+K]+ 451.03196 181.5
[M+H-H2O]+ 395.06606 167.0
[M+HCOO]- 457.06700 196.7
[M+CH3COO]- 471.08265 187.2
[M+Na-2H]- 433.04347 169.4
[M]+ 412.06825 178.0
[M]- 412.06935 178.0
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