CID 87073

17356-09-1

Structural Information

Molecular Formula

C₉H₁₁I

SMILES

CC(C)C1=CC=C(C=C1)I

InChI

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

InChIKey

PQJOSEVTIKYWLH-UHFFFAOYSA-N

Compound name

1-iodo-4-propan-2-ylbenzene

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 716
Patents: 245.99055 Da
Monoisotopic Mass: 4.4
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]+	246.997826	136.1
[M+Na]+	268.979768	136.9
[M-H]-	244.983274	132.9
[M+NH4]+	264.024373	153.0
[M+K]+	284.953708	141.1
[M+H-H2O]+	228.987810	127.3
[M+HCOO]-	290.988751	154.3
[M+CH3COO]-	305.004401	185.1
[M+Na-2H]-	266.965216	130.0
[M]+	245.99000142	133.3
[M]-	245.99109858	133.3

Literature stripe

literature stripe

Patent stripe

patents stripe