CID 83385413

1542913-60-9

Structural Information

Molecular Formula
C6H3BrF3N3
SMILES
CN1C(=C(C(=N1)C(F)(F)F)Br)C#N
InChI
InChI=1S/C6H3BrF3N3/c1-13-3(2-11)4(7)5(12-13)6(8,9)10/h1H3
InChIKey
XIJBHHPLTQKRLX-UHFFFAOYSA-N
Compound name
4-bromo-2-methyl-5-(trifluoromethyl)pyrazole-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

252.94624 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.95352 135.9
[M+Na]+ 275.93546 151.5
[M-H]- 251.93896 135.2
[M+NH4]+ 270.98006 154.0
[M+K]+ 291.90940 140.7
[M+H-H2O]+ 235.94350 126.3
[M+HCOO]- 297.94444 151.8
[M+CH3COO]- 311.96009 201.3
[M+Na-2H]- 273.92091 141.0
[M]+ 252.94569 145.2
[M]- 252.94679 145.2
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

No patent data available for this compound.