CID 87931

2-iodoisopropylbenzene

Structural Information

Molecular Formula

C₉H₁₁I

SMILES

CC(C)C1=CC=CC=C1I

InChI

InChI=1S/C9H11I/c1-7(2)8-5-3-4-6-9(8)10/h3-7H,1-2H3

InChIKey

SORQIYFSJAWBNQ-UHFFFAOYSA-N

Compound name

1-iodo-2-propan-2-ylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 413
Patents: 245.99055 Da
Monoisotopic Mass: 3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	246.99783	136.8
[M+Na]+	268.97977	142.7
[M+NH4]+	264.02437	142.2
[M+K]+	284.95371	139.0
[M-H]-	244.98327	133.6
[M+Na-2H]-	266.96522	132.0
[M]+	245.99000	135.8
[M]-	245.99110	135.8

Literature stripe

literature stripe

Patent stripe

patents stripe