CID 100011208

2-(5-bromo-4-cyano-1h-pyrazol-1-yl)acetic acid

Structural Information

Molecular Formula
C6H4BrN3O2
SMILES
C1=NN(C(=C1C#N)Br)CC(=O)O
InChI
InChI=1S/C6H4BrN3O2/c7-6-4(1-8)2-9-10(6)3-5(11)12/h2H,3H2,(H,11,12)
InChIKey
QJQRMDMBCUMSSS-UHFFFAOYSA-N
Compound name
2-(5-bromo-4-cyanopyrazol-1-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

228.94868 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.95596 132.9
[M+Na]+ 251.93790 146.9
[M-H]- 227.94140 134.1
[M+NH4]+ 246.98250 150.8
[M+K]+ 267.91184 136.6
[M+H-H2O]+ 211.94594 124.8
[M+HCOO]- 273.94688 151.1
[M+CH3COO]- 287.96253 194.9
[M+Na-2H]- 249.92335 138.2
[M]+ 228.94813 145.2
[M]- 228.94923 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.