CID 67616149

1268816-35-8

Structural Information

Molecular Formula

C₉H₈FNO₂S

SMILES

CS(=O)(=O)C1=CC(=C2C(=C1)C=CN2)F

InChI

InChI=1S/C9H8FNO2S/c1-14(12,13)7-4-6-2-3-11-9(6)8(10)5-7/h2-5,11H,1H3

InChIKey

FJHNMCSDTNIUDA-UHFFFAOYSA-N

Compound name

7-fluoro-5-methylsulfonyl-1H-indole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 213.02597 Da
Monoisotopic Mass: 1.4
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]+	214.03325	140.4
[M+Na]+	236.01519	153.0
[M-H]-	212.01869	142.6
[M+NH4]+	231.05979	161.3
[M+K]+	251.98913	148.3
[M+H-H2O]+	196.02323	134.9
[M+HCOO]-	258.02417	157.4
[M+CH3COO]-	272.03982	180.1
[M+Na-2H]-	234.00064	145.4
[M]+	213.02542	143.2
[M]-	213.02652	143.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe