CID 53395659

2-amino-3-bromo-4-fluorobenzonitrile

Structural Information

Molecular Formula
C7H4BrFN2
SMILES
C1=CC(=C(C(=C1C#N)N)Br)F
InChI
InChI=1S/C7H4BrFN2/c8-6-5(9)2-1-4(3-10)7(6)11/h1-2H,11H2
InChIKey
XBYJIIQKKGUIBO-UHFFFAOYSA-N
Compound name
2-amino-3-bromo-4-fluorobenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

213.9542 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.96148 132.7
[M+Na]+ 236.94342 147.3
[M-H]- 212.94692 136.3
[M+NH4]+ 231.98802 152.5
[M+K]+ 252.91736 135.4
[M+H-H2O]+ 196.95146 125.3
[M+HCOO]- 258.95240 153.2
[M+CH3COO]- 272.96805 198.4
[M+Na-2H]- 234.92887 138.9
[M]+ 213.95365 142.1
[M]- 213.95475 142.1
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