CID 45496319

4-bromo-3-(4-methoxyphenyl)-1h-pyrazole-5-carboxylic acid

Structural Information

Molecular Formula
C11H9BrN2O3
SMILES
COC1=CC=C(C=C1)C2=NNC(=C2Br)C(=O)O
InChI
InChI=1S/C11H9BrN2O3/c1-17-7-4-2-6(3-5-7)9-8(12)10(11(15)16)14-13-9/h2-5H,1H3,(H,13,14)(H,15,16)
InChIKey
FDRWGMORGBCDFM-UHFFFAOYSA-N
Compound name
4-bromo-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

295.97964 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.98692 155.3
[M+Na]+ 318.96886 167.3
[M-H]- 294.97236 160.3
[M+NH4]+ 314.01346 172.3
[M+K]+ 334.94280 155.6
[M+H-H2O]+ 278.97690 154.2
[M+HCOO]- 340.97784 173.3
[M+CH3COO]- 354.99349 192.7
[M+Na-2H]- 316.95431 159.3
[M]+ 295.97909 174.1
[M]- 295.98019 174.1
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

patents stripe