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]+ 311.00258 159.1
[M+Na]+ 332.98452 171.4
[M-H]- 308.98802 165.3
[M+NH4]+ 328.02912 176.4
[M+K]+ 348.95846 159.9
[M+H-H2O]+ 292.99256 157.9
[M+HCOO]- 354.99350 177.1
[M+CH3COO]- 369.00915 198.5
[M+Na-2H]- 330.96997 161.5
[M]+ 309.99475 178.4
[M]- 309.99585 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.