CID 483446

2-amino-6-(toluene-2-sulfonyl)-benzonitrile

Structural Information

Molecular Formula
C14H12N2O2S
SMILES
CC1=CC=CC=C1S(=O)(=O)C2=CC=CC(=C2C#N)N
InChI
InChI=1S/C14H12N2O2S/c1-10-5-2-3-7-13(10)19(17,18)14-8-4-6-12(16)11(14)9-15/h2-8H,16H2,1H3
InChIKey
YJZJHTMOZPILRK-UHFFFAOYSA-N
Compound name
2-amino-6-(2-methylphenyl)sulfonylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

272.06195 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.06923 172.6
[M+Na]+ 295.05117 184.1
[M-H]- 271.05467 178.8
[M+NH4]+ 290.09577 187.4
[M+K]+ 311.02511 178.4
[M+H-H2O]+ 255.05921 159.4
[M+HCOO]- 317.06015 187.7
[M+CH3COO]- 331.07580 208.2
[M+Na-2H]- 293.03662 174.4
[M]+ 272.06140 168.7
[M]- 272.06250 168.7
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.