CID 11722838

656825-78-4

Structural Information

Molecular Formula
C7H6BrF5N2O
SMILES
CN1C(=C(C(=N1)C(F)(F)F)CBr)OC(F)F
InChI
InChI=1S/C7H6BrF5N2O/c1-15-5(16-6(9)10)3(2-8)4(14-15)7(11,12)13/h6H,2H2,1H3
InChIKey
CXLRTEKQMOULAX-UHFFFAOYSA-N
Compound name
4-(bromomethyl)-5-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)pyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

107
Patents

307.95837 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.96565 157.2
[M+Na]+ 330.94759 171.5
[M-H]- 306.95109 155.8
[M+NH4]+ 325.99219 175.4
[M+K]+ 346.92153 160.1
[M+H-H2O]+ 290.95563 152.9
[M+HCOO]- 352.95657 170.8
[M+CH3COO]- 366.97222 200.0
[M+Na-2H]- 328.93304 159.3
[M]+ 307.95782 171.8
[M]- 307.95892 171.8
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