CID 483450

2-amino-6-[(3-methoxyphenyl)sulfonyl]benzonitrile

Structural Information

Molecular Formula
C14H12N2O3S
SMILES
COC1=CC(=CC=C1)S(=O)(=O)C2=CC=CC(=C2C#N)N
InChI
InChI=1S/C14H12N2O3S/c1-19-10-4-2-5-11(8-10)20(17,18)14-7-3-6-13(16)12(14)9-15/h2-8H,16H2,1H3
InChIKey
NJNNHBSNFKEPRU-UHFFFAOYSA-N
Compound name
2-amino-6-(3-methoxyphenyl)sulfonylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

5
Patents

288.05685 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.06413 175.2
[M+Na]+ 311.04607 186.4
[M-H]- 287.04957 181.3
[M+NH4]+ 306.09067 189.2
[M+K]+ 327.02001 181.3
[M+H-H2O]+ 271.05411 161.7
[M+HCOO]- 333.05505 190.4
[M+CH3COO]- 347.07070 210.1
[M+Na-2H]- 309.03152 177.2
[M]+ 288.05630 172.5
[M]- 288.05740 172.5
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

patents stripe