CID 486359

Chembl54111

Structural Information

Molecular Formula
C19H22N2O2S
SMILES
CCCCNC1=C(C(=CC=C1)S(=O)(=O)C2=CC(=CC(=C2)C)C)C#N
InChI
InChI=1S/C19H22N2O2S/c1-4-5-9-21-18-7-6-8-19(17(18)13-20)24(22,23)16-11-14(2)10-15(3)12-16/h6-8,10-12,21H,4-5,9H2,1-3H3
InChIKey
JGCYMLHCADNZIC-UHFFFAOYSA-N
Compound name
2-(butylamino)-6-(3,5-dimethylphenyl)sulfonylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

342.1402 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.14748 190.3
[M+Na]+ 365.12942 200.4
[M-H]- 341.13292 196.4
[M+NH4]+ 360.17402 202.9
[M+K]+ 381.10336 194.1
[M+H-H2O]+ 325.13746 176.2
[M+HCOO]- 387.13840 204.4
[M+CH3COO]- 401.15405 223.2
[M+Na-2H]- 363.11487 190.3
[M]+ 342.13965 189.1
[M]- 342.14075 189.1
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.