CID 137942245

1262544-23-9

Structural Information

Molecular Formula

C₈H₈N₂O₂S

SMILES

CS(=O)(=O)C1=CC(=CC(=C1)N)C#N

InChI

InChI=1S/C8H8N2O2S/c1-13(11,12)8-3-6(5-9)2-7(10)4-8/h2-4H,10H2,1H3

InChIKey

GAIKNNNUQMHUSE-UHFFFAOYSA-N

Compound name

3-amino-5-methylsulfonylbenzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 196.03065 Da
Monoisotopic Mass: 0.2
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]+	197.03793	148.7
[M+Na]+	219.01987	160.0
[M-H]-	195.02337	152.8
[M+NH4]+	214.06447	166.4
[M+K]+	234.99381	157.0
[M+H-H2O]+	179.02791	136.8
[M+HCOO]-	241.02885	164.2
[M+CH3COO]-	255.04450	194.7
[M+Na-2H]-	217.00532	151.7
[M]+	196.03010	144.9
[M]-	196.03120	144.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe