CID 486317

6-amino-2-(3-bromophenylthio)benzenecarbonitrile

Structural Information

Molecular Formula
C13H9BrN2S
SMILES
C1=CC(=CC(=C1)Br)SC2=CC=CC(=C2C#N)N
InChI
InChI=1S/C13H9BrN2S/c14-9-3-1-4-10(7-9)17-13-6-2-5-12(16)11(13)8-15/h1-7H,16H2
InChIKey
DAHSRCREKZVLOW-UHFFFAOYSA-N
Compound name
2-amino-6-(3-bromophenyl)sulfanylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

4
Patents

303.96698 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.97426 156.6
[M+Na]+ 326.95620 171.2
[M-H]- 302.95970 163.7
[M+NH4]+ 322.00080 173.8
[M+K]+ 342.93014 156.8
[M+H-H2O]+ 286.96424 149.2
[M+HCOO]- 348.96518 173.0
[M+CH3COO]- 362.98083 169.3
[M+Na-2H]- 324.94165 160.4
[M]+ 303.96643 168.7
[M]- 303.96753 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

patents stripe