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

33
Patents

263.951 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.95828 145.5
[M+Na]+ 286.94022 159.8
[M-H]- 262.94372 146.7
[M+NH4]+ 281.98482 163.4
[M+K]+ 302.91416 147.6
[M+H-H2O]+ 246.94826 136.6
[M+HCOO]- 308.94920 162.5
[M+CH3COO]- 322.96485 205.3
[M+Na-2H]- 284.92567 150.2
[M]+ 263.95045 152.4
[M]- 263.95155 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