CID 137944400

2287279-07-4

Structural Information

Molecular Formula

C₇H₆FIO₃S

SMILES

COC1=CC(=C(C=C1)I)S(=O)(=O)F

InChI

InChI=1S/C7H6FIO3S/c1-12-5-2-3-6(9)7(4-5)13(8,10)11/h2-4H,1H3

InChIKey

VZDBLTITMYGQRM-UHFFFAOYSA-N

Compound name

2-iodo-5-methoxybenzenesulfonyl fluoride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 315.90665 Da
Monoisotopic Mass: 2.3
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]+	316.91393	148.1
[M+Na]+	338.89587	151.4
[M-H]-	314.89937	144.4
[M+NH4]+	333.94047	162.8
[M+K]+	354.86981	154.8
[M+H-H2O]+	298.90391	138.4
[M+HCOO]-	360.90485	161.2
[M+CH3COO]-	374.92050	190.2
[M+Na-2H]-	336.88132	140.3
[M]+	315.90610	148.7
[M]-	315.90720	148.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.