CID 13303411

1h-pyrazole-3-carboxylic acid, 4-amino-5-(4-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]+ 281.98726 152.4
[M+Na]+ 303.96920 164.1
[M-H]- 279.97270 157.1
[M+NH4]+ 299.01380 169.4
[M+K]+ 319.94314 151.3
[M+H-H2O]+ 263.97724 150.8
[M+HCOO]- 325.97818 171.0
[M+CH3COO]- 339.99383 192.2
[M+Na-2H]- 301.95465 156.3
[M]+ 280.97943 167.9
[M]- 280.98053 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.