CID 11052367

1-fluoro-3-(methylsulfanyl)-2-nitrobenzene

Structural Information

Molecular Formula

C₇H₆FNO₂S

SMILES

CSC1=CC=CC(=C1[N+](=O)[O-])F

InChI

InChI=1S/C7H6FNO2S/c1-12-6-4-2-3-5(8)7(6)9(10)11/h2-4H,1H3

InChIKey

SNNYYCCMWXRDTI-UHFFFAOYSA-N

Compound name

1-fluoro-3-methylsulfanyl-2-nitrobenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 24
Patents: 187.01033 Da
Monoisotopic Mass: 2.4
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]+	188.01761	131.6
[M+Na]+	209.99955	140.4
[M-H]-	186.00305	134.7
[M+NH4]+	205.04415	151.3
[M+K]+	225.97349	133.6
[M+H-H2O]+	170.00759	129.7
[M+HCOO]-	232.00853	151.5
[M+CH3COO]-	246.02418	175.5
[M+Na-2H]-	207.98500	136.5
[M]+	187.00978	131.0
[M]-	187.01088	131.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe