CID 71651816

3-bromo-4,5-diaminobenzonitrile

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

19
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 136.3
[M+Na]+ 233.96372 149.8
[M-H]- 209.96722 140.3
[M+NH4]+ 229.00832 155.4
[M+K]+ 249.93766 137.8
[M+H-H2O]+ 193.97176 128.7
[M+HCOO]- 255.97270 157.6
[M+CH3COO]- 269.98835 199.8
[M+Na-2H]- 231.94917 141.9
[M]+ 210.97395 144.9
[M]- 210.97505 144.9
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