CID 65878185

2-(4-bromo-3-ethyl-1-methyl-1h-pyrazol-5-yl)acetic acid

Structural Information

Molecular Formula
C8H11BrN2O2
SMILES
CCC1=NN(C(=C1Br)CC(=O)O)C
InChI
InChI=1S/C8H11BrN2O2/c1-3-5-8(9)6(4-7(12)13)11(2)10-5/h3-4H2,1-2H3,(H,12,13)
InChIKey
BRVSCMTYAJAWAR-UHFFFAOYSA-N
Compound name
2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

246.0004 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.007676 144.5
[M+Na]+ 268.989618 157.7
[M-H]- 244.993124 147.8
[M+NH4]+ 264.034223 164.7
[M+K]+ 284.963558 146.8
[M+H-H2O]+ 228.997660 144.1
[M+HCOO]- 290.998601 163.4
[M+CH3COO]- 305.014251 188.7
[M+Na-2H]- 266.975066 148.3
[M]+ 245.99985142 164.9
[M]- 246.00094858 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.