CID 483455

2-amino-6-(2-bromo-benzenesulfonyl)-benzonitrile

Structural Information

Molecular Formula
C13H9BrN2O2S
SMILES
C1=CC=C(C(=C1)S(=O)(=O)C2=CC=CC(=C2C#N)N)Br
InChI
InChI=1S/C13H9BrN2O2S/c14-10-4-1-2-6-13(10)19(17,18)12-7-3-5-11(16)9(12)8-15/h1-7H,16H2
InChIKey
WBNCALTXWWEQQV-UHFFFAOYSA-N
Compound name
2-amino-6-(2-bromophenyl)sulfonylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

335.95682 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.96410 167.5
[M+Na]+ 358.94604 182.0
[M-H]- 334.94954 174.7
[M+NH4]+ 353.99064 183.3
[M+K]+ 374.91998 168.3
[M+H-H2O]+ 318.95408 159.9
[M+HCOO]- 380.95502 183.0
[M+CH3COO]- 394.97067 213.2
[M+Na-2H]- 356.93149 171.5
[M]+ 335.95627 180.1
[M]- 335.95737 180.1
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.