CID 18939888

4-amino-5-bromo-2-(trifluoromethyl)benzonitrile

Structural Information

Molecular Formula
C8H4BrF3N2
SMILES
C1=C(C(=CC(=C1Br)N)C(F)(F)F)C#N
InChI
InChI=1S/C8H4BrF3N2/c9-6-1-4(3-13)5(2-7(6)14)8(10,11)12/h1-2H,14H2
InChIKey
VDQSOTIHVAEDDZ-UHFFFAOYSA-N
Compound name
4-amino-5-bromo-2-(trifluoromethyl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

32
Patents

263.951 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.958276 145.5
[M+Na]+ 286.940218 159.8
[M-H]- 262.943724 146.7
[M+NH4]+ 281.984823 163.4
[M+K]+ 302.914158 147.6
[M+H-H2O]+ 246.948260 136.6
[M+HCOO]- 308.949201 162.5
[M+CH3COO]- 322.964851 205.3
[M+Na-2H]- 284.925666 150.2
[M]+ 263.95045142 152.4
[M]- 263.95154858 152.4
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