CID 1273415

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

Structural Information

Molecular Formula
C6H4BrF3N2O2
SMILES
CN1C(=C(C(=N1)C(=O)O)Br)C(F)(F)F
InChI
InChI=1S/C6H4BrF3N2O2/c1-12-4(6(8,9)10)2(7)3(11-12)5(13)14/h1H3,(H,13,14)
InChIKey
OGEIDVTXLPLSCO-UHFFFAOYSA-N
Compound name
4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

271.94083 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.94811 147.1
[M+Na]+ 294.93005 161.5
[M-H]- 270.93355 147.1
[M+NH4]+ 289.97465 166.1
[M+K]+ 310.90399 150.2
[M+H-H2O]+ 254.93809 144.9
[M+HCOO]- 316.93903 162.1
[M+CH3COO]- 330.95468 190.5
[M+Na-2H]- 292.91550 150.7
[M]+ 271.94028 162.8
[M]- 271.94138 162.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

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