CID 77647

2-iodomesitylene

Structural Information

Molecular Formula

C₉H₁₁I

SMILES

CC1=CC(=C(C(=C1)C)I)C

InChI

InChI=1S/C9H11I/c1-6-4-7(2)9(10)8(3)5-6/h4-5H,1-3H3

InChIKey

GTPNXFKONRIHRW-UHFFFAOYSA-N

Compound name

2-iodo-1,3,5-trimethylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 613
Patents: 245.99055 Da
Monoisotopic Mass: 4.3
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	133.3
[M+Na]+	268.97977	136.1
[M-H]-	244.98327	130.8
[M+NH4]+	264.02437	150.9
[M+K]+	284.95371	140.0
[M+H-H2O]+	228.98781	125.0
[M+HCOO]-	290.98875	152.5
[M+CH3COO]-	305.00440	186.4
[M+Na-2H]-	266.96522	127.2
[M]+	245.99000	131.9
[M]-	245.99110	131.9

Literature stripe

literature stripe

Patent stripe

patents stripe