CID 483453

2-amino-6-(3-chloro-benzenesulfonyl)-benzonitrile

Structural Information

Molecular Formula
C13H9ClN2O2S
SMILES
C1=CC(=CC(=C1)Cl)S(=O)(=O)C2=CC=CC(=C2C#N)N
InChI
InChI=1S/C13H9ClN2O2S/c14-9-3-1-4-10(7-9)19(17,18)13-6-2-5-12(16)11(13)8-15/h1-7H,16H2
InChIKey
AJPMQLQIJVLDJP-UHFFFAOYSA-N
Compound name
2-amino-6-(3-chlorophenyl)sulfonylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

292.00732 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.01460 174.9
[M+Na]+ 314.99654 187.6
[M-H]- 291.00004 181.3
[M+NH4]+ 310.04114 189.8
[M+K]+ 330.97048 180.5
[M+H-H2O]+ 275.00458 162.8
[M+HCOO]- 337.00552 186.2
[M+CH3COO]- 351.02117 208.8
[M+Na-2H]- 312.98199 176.8
[M]+ 292.00677 172.6
[M]- 292.00787 172.6
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.