CID 71651816

1417371-78-8

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]+ 211.981776 136.3
[M+Na]+ 233.963718 149.8
[M-H]- 209.967224 140.3
[M+NH4]+ 229.008323 155.4
[M+K]+ 249.937658 137.8
[M+H-H2O]+ 193.971760 128.7
[M+HCOO]- 255.972701 157.6
[M+CH3COO]- 269.988351 199.8
[M+Na-2H]- 231.949166 141.9
[M]+ 210.97395142 144.9
[M]- 210.97504858 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