CID 13093935

68266-79-5

Structural Information

Molecular Formula

C₉H₁₁IO₃S

SMILES

CC1=CC=C(C=C1)S(=O)(=O)OCCI

InChI

InChI=1S/C9H11IO3S/c1-8-2-4-9(5-3-8)14(11,12)13-7-6-10/h2-5H,6-7H2,1H3

InChIKey

MJWHLUOEMFWWLQ-UHFFFAOYSA-N

Compound name

2-iodoethyl 4-methylbenzenesulfonate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 325.94736 Da
Monoisotopic Mass: 2.5
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]+	326.95464	157.5
[M+Na]+	348.93658	159.1
[M-H]-	324.94008	154.4
[M+NH4]+	343.98118	171.6
[M+K]+	364.91052	162.4
[M+H-H2O]+	308.94462	148.0
[M+HCOO]-	370.94556	170.9
[M+CH3COO]-	384.96121	192.2
[M+Na-2H]-	346.92203	149.5
[M]+	325.94681	159.4
[M]-	325.94791	159.4

Literature stripe

literature stripe

Patent stripe

patents stripe