CID 71651816

3,4-diamino-5-bromobenzonitrile

Structural Information

Molecular Formula
C7H6BrN3
SMILES
C1=C(C=C(C(=C1N)N)Br)C#N
InChI
InChI=1S/C7H6BrN3/c8-5-1-4(3-9)2-6(10)7(5)11/h1-2H,10-11H2
InChIKey
LIULHHPOZZYTJR-UHFFFAOYSA-N
Compound name
3,4-diamino-5-bromobenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

210.9745 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.98178 140.4
[M+Na]+ 233.96372 143.5
[M+NH4]+ 229.00832 142.5
[M+K]+ 249.93766 140.6
[M-H]- 209.96722 135.8
[M+Na-2H]- 231.94917 141.6
[M]+ 210.97395 137.7
[M]- 210.97505 137.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe