CID 1096335

3-(4-bromo-3,5-dimethyl-1h-pyrazol-1-yl)propanoic acid

Structural Information

Molecular Formula
C8H11BrN2O2
SMILES
CC1=C(C(=NN1CCC(=O)O)C)Br
InChI
InChI=1S/C8H11BrN2O2/c1-5-8(9)6(2)11(10-5)4-3-7(12)13/h3-4H2,1-2H3,(H,12,13)
InChIKey
QTOFWFGESPQEHM-UHFFFAOYSA-N
Compound name
3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

246.0004 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.00768 144.5
[M+Na]+ 268.98962 157.7
[M-H]- 244.99312 147.8
[M+NH4]+ 264.03422 164.7
[M+K]+ 284.96356 146.8
[M+H-H2O]+ 228.99766 144.1
[M+HCOO]- 290.99860 163.4
[M+CH3COO]- 305.01425 188.7
[M+Na-2H]- 266.97507 148.3
[M]+ 245.99985 164.9
[M]- 246.00095 164.9
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.