CID 131312208

3-amino-2-methanesulfonylbenzonitrile

Structural Information

Molecular Formula
C8H8N2O2S
SMILES
CS(=O)(=O)C1=C(C=CC=C1N)C#N
InChI
InChI=1S/C8H8N2O2S/c1-13(11,12)8-6(5-9)3-2-4-7(8)10/h2-4H,10H2,1H3
InChIKey
GMIMYEYVIUWTON-UHFFFAOYSA-N
Compound name
3-amino-2-methylsulfonylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

196.03065 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.