CID 486347

2-amino-6-(benzenesulfonyl)benzonitrile

Structural Information

Molecular Formula
C13H10N2O2S
SMILES
C1=CC=C(C=C1)S(=O)(=O)C2=CC=CC(=C2C#N)N
InChI
InChI=1S/C13H10N2O2S/c14-9-11-12(15)7-4-8-13(11)18(16,17)10-5-2-1-3-6-10/h1-8H,15H2
InChIKey
HVMPJKPAYPLWJZ-UHFFFAOYSA-N
Compound name
2-amino-6-(benzenesulfonyl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

258.0463 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.05358 169.0
[M+Na]+ 281.03552 180.2
[M-H]- 257.03902 175.0
[M+NH4]+ 276.08012 184.0
[M+K]+ 297.00946 174.5
[M+H-H2O]+ 241.04356 155.7
[M+HCOO]- 303.04450 184.3
[M+CH3COO]- 317.06015 204.4
[M+Na-2H]- 279.02097 171.8
[M]+ 258.04575 164.4
[M]- 258.04685 164.4
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.