CID 486353

Chembl55997

Structural Information

Molecular Formula
C18H20N2O3S
SMILES
CCCCOC1=CC(=CC(=C1)C)S(=O)(=O)C2=CC=CC(=C2C#N)N
InChI
InChI=1S/C18H20N2O3S/c1-3-4-8-23-14-9-13(2)10-15(11-14)24(21,22)18-7-5-6-17(20)16(18)12-19/h5-7,9-11H,3-4,8,20H2,1-2H3
InChIKey
KNQLXTWBNVHOSD-UHFFFAOYSA-N
Compound name
2-amino-6-(3-butoxy-5-methylphenyl)sulfonylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

344.11948 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.12676 190.0
[M+Na]+ 367.10870 200.2
[M-H]- 343.11220 195.8
[M+NH4]+ 362.15330 202.2
[M+K]+ 383.08264 194.6
[M+H-H2O]+ 327.11674 176.0
[M+HCOO]- 389.11768 204.0
[M+CH3COO]- 403.13333 221.9
[M+Na-2H]- 365.09415 189.7
[M]+ 344.11893 188.9
[M]- 344.12003 188.9
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.