CID 1809627

3-(4-bromoanilino)propionitrile

Structural Information

Molecular Formula
C9H9BrN2
SMILES
C1=CC(=CC=C1NCCC#N)Br
InChI
InChI=1S/C9H9BrN2/c10-8-2-4-9(5-3-8)12-7-1-6-11/h2-5,12H,1,7H2
InChIKey
CVHHKMGRKXSRKO-UHFFFAOYSA-N
Compound name
3-(4-bromoanilino)propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

223.9949 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.002176 138.2
[M+Na]+ 246.984118 150.7
[M-H]- 222.987624 142.5
[M+NH4]+ 242.028723 157.5
[M+K]+ 262.958058 138.8
[M+H-H2O]+ 206.992160 131.0
[M+HCOO]- 268.993101 159.6
[M+CH3COO]- 283.008751 199.9
[M+Na-2H]- 244.969566 146.2
[M]+ 223.99435142 149.5
[M]- 223.99544858 149.5
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