CID 81298277

2-(4-bromo-1h-pyrazol-1-yl)-2-fluoroacetic acid

Structural Information

Molecular Formula
C5H4BrFN2O2
SMILES
C1=C(C=NN1C(C(=O)O)F)Br
InChI
InChI=1S/C5H4BrFN2O2/c6-3-1-8-9(2-3)4(7)5(10)11/h1-2,4H,(H,10,11)
InChIKey
MEHNVKKDIXEVTN-UHFFFAOYSA-N
Compound name
2-(4-bromopyrazol-1-yl)-2-fluoroacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

221.94402 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.95130 135.7
[M+Na]+ 244.93324 148.1
[M-H]- 220.93674 137.5
[M+NH4]+ 239.97784 156.0
[M+K]+ 260.90718 138.1
[M+H-H2O]+ 204.94128 134.5
[M+HCOO]- 266.94222 153.6
[M+CH3COO]- 280.95787 181.4
[M+Na-2H]- 242.91869 140.6
[M]+ 221.94347 152.8
[M]- 221.94457 152.8
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