CID 483462

Bdbm1798

Structural Information

Molecular Formula
C14H9N3O2S
SMILES
C1=CC(=C(C(=C1)S(=O)(=O)C2=CC=C(C=C2)C#N)C#N)N
InChI
InChI=1S/C14H9N3O2S/c15-8-10-4-6-11(7-5-10)20(18,19)14-3-1-2-13(17)12(14)9-16/h1-7H,17H2
InChIKey
VHBGOQLPTUPNAB-UHFFFAOYSA-N
Compound name
2-amino-6-(4-cyanophenyl)sulfonylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

283.04153 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.04881 188.7
[M+Na]+ 306.03075 199.7
[M-H]- 282.03425 194.0
[M+NH4]+ 301.07535 199.0
[M+K]+ 322.00469 194.5
[M+H-H2O]+ 266.03879 172.9
[M+HCOO]- 328.03973 197.3
[M+CH3COO]- 342.05538 225.4
[M+Na-2H]- 304.01620 187.6
[M]+ 283.04098 180.9
[M]- 283.04208 180.9
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.