CID 13303411

3-pyrazolecarboxylic acid, 4-amino-5-(p-bromophenyl)-

Structural Information

Molecular Formula
C10H8BrN3O2
SMILES
C1=CC(=CC=C1C2=NNC(=C2N)C(=O)O)Br
InChI
InChI=1S/C10H8BrN3O2/c11-6-3-1-5(2-4-6)8-7(12)9(10(15)16)14-13-8/h1-4H,12H2,(H,13,14)(H,15,16)
InChIKey
SDVKXQGXGYWWQS-UHFFFAOYSA-N
Compound name
4-amino-3-(4-bromophenyl)-1H-pyrazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

280.97998 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.987256 152.4
[M+Na]+ 303.969198 164.1
[M-H]- 279.972704 157.1
[M+NH4]+ 299.013803 169.4
[M+K]+ 319.943138 151.3
[M+H-H2O]+ 263.977240 150.8
[M+HCOO]- 325.978181 171.0
[M+CH3COO]- 339.993831 192.2
[M+Na-2H]- 301.954646 156.3
[M]+ 280.97943142 167.9
[M]- 280.98052858 167.9
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.