CID 486352

Chembl55757

Structural Information

Molecular Formula
C17H18N2O3S
SMILES
CCCOC1=CC(=CC(=C1)C)S(=O)(=O)C2=CC=CC(=C2C#N)N
InChI
InChI=1S/C17H18N2O3S/c1-3-7-22-13-8-12(2)9-14(10-13)23(20,21)17-6-4-5-16(19)15(17)11-18/h4-6,8-10H,3,7,19H2,1-2H3
InChIKey
VDACQIOESMGRCH-UHFFFAOYSA-N
Compound name
2-amino-6-(3-methyl-5-propoxyphenyl)sulfonylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

330.10382 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.11110 186.3
[M+Na]+ 353.09304 196.9
[M-H]- 329.09654 192.2
[M+NH4]+ 348.13764 199.0
[M+K]+ 369.06698 191.4
[M+H-H2O]+ 313.10108 172.4
[M+HCOO]- 375.10202 200.6
[M+CH3COO]- 389.11767 219.3
[M+Na-2H]- 351.07849 186.4
[M]+ 330.10327 184.8
[M]- 330.10437 184.8
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.