CID 483456

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

Structural Information

Molecular Formula
C13H9BrN2O2S
SMILES
C1=CC(=CC(=C1)Br)S(=O)(=O)C2=CC=CC(=C2C#N)N
InChI
InChI=1S/C13H9BrN2O2S/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
YZHGYTBCSXZBDO-UHFFFAOYSA-N
Compound name
2-amino-6-(3-bromophenyl)sulfonylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

3
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

patents stripe