CID 43542645

2-[1-(3-bromophenyl)-3-methyl-5-oxo-4,5-dihydro-1h-pyrazol-4-yl]acetic acid

Structural Information

Molecular Formula
C12H11BrN2O3
SMILES
CC1=NN(C(=O)C1CC(=O)O)C2=CC(=CC=C2)Br
InChI
InChI=1S/C12H11BrN2O3/c1-7-10(6-11(16)17)12(18)15(14-7)9-4-2-3-8(13)5-9/h2-5,10H,6H2,1H3,(H,16,17)
InChIKey
BVFFCOHQCJERCM-UHFFFAOYSA-N
Compound name
2-[1-(3-bromophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

309.9953 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.002576 159.1
[M+Na]+ 332.984518 171.4
[M-H]- 308.988024 165.3
[M+NH4]+ 328.029123 176.4
[M+K]+ 348.958458 159.9
[M+H-H2O]+ 292.992560 157.9
[M+HCOO]- 354.993501 177.1
[M+CH3COO]- 369.009151 198.5
[M+Na-2H]- 330.969966 161.5
[M]+ 309.99475142 178.4
[M]- 309.99584858 178.4
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.