CID 3623354

5-bromo-3-cyanoindole

Structural Information

Molecular Formula
C9H5BrN2
SMILES
C1=CC2=C(C=C1Br)C(=CN2)C#N
InChI
InChI=1S/C9H5BrN2/c10-7-1-2-9-8(3-7)6(4-11)5-12-9/h1-3,5,12H
InChIKey
ZPUQCVKBNRGSAP-UHFFFAOYSA-N
Compound name
5-bromo-1H-indole-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

387
Patents

219.96361 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.97089 139.3
[M+Na]+ 242.95283 155.5
[M-H]- 218.95633 142.6
[M+NH4]+ 237.99743 160.1
[M+K]+ 258.92677 141.7
[M+H-H2O]+ 202.96087 132.6
[M+HCOO]- 264.96181 159.3
[M+CH3COO]- 278.97746 153.4
[M+Na-2H]- 240.93828 147.1
[M]+ 219.96306 151.3
[M]- 219.96416 151.3
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