CID 486351

Chembl300851

Structural Information

Molecular Formula
C16H16N2O3S
SMILES
CCOC1=CC(=CC(=C1)C)S(=O)(=O)C2=CC=CC(=C2C#N)N
InChI
InChI=1S/C16H16N2O3S/c1-3-21-12-7-11(2)8-13(9-12)22(19,20)16-6-4-5-15(18)14(16)10-17/h4-9H,3,18H2,1-2H3
InChIKey
WKINTOFXROBLOG-UHFFFAOYSA-N
Compound name
2-amino-6-(3-ethoxy-5-methylphenyl)sulfonylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

316.08817 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.09545 182.5
[M+Na]+ 339.07739 193.5
[M-H]- 315.08089 188.6
[M+NH4]+ 334.12199 195.8
[M+K]+ 355.05133 188.3
[M+H-H2O]+ 299.08543 168.9
[M+HCOO]- 361.08637 197.1
[M+CH3COO]- 375.10202 216.6
[M+Na-2H]- 337.06284 183.1
[M]+ 316.08762 180.8
[M]- 316.08872 180.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.