CID 82380307

4-bromo-5-methoxy-1-methyl-3-(trifluoromethyl)-1h-pyrazole

Structural Information

Molecular Formula
C6H6BrF3N2O
SMILES
CN1C(=C(C(=N1)C(F)(F)F)Br)OC
InChI
InChI=1S/C6H6BrF3N2O/c1-12-5(13-2)3(7)4(11-12)6(8,9)10/h1-2H3
InChIKey
RGKBDCBKCULZCR-UHFFFAOYSA-N
Compound name
4-bromo-5-methoxy-1-methyl-3-(trifluoromethyl)pyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

257.96155 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.96883 145.1
[M+Na]+ 280.95077 160.2
[M-H]- 256.95427 146.4
[M+NH4]+ 275.99537 165.7
[M+K]+ 296.92471 149.5
[M+H-H2O]+ 240.95881 142.9
[M+HCOO]- 302.95975 162.2
[M+CH3COO]- 316.97540 191.1
[M+Na-2H]- 278.93622 150.3
[M]+ 257.96100 162.6
[M]- 257.96210 162.6
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.