CID 4339671

618102-63-9

Structural Information

Molecular Formula
C16H10Br2N2O2
SMILES
C1=CC(=CC=C1C2=NN(C(=C2)C(=O)O)C3=CC=C(C=C3)Br)Br
InChI
InChI=1S/C16H10Br2N2O2/c17-11-3-1-10(2-4-11)14-9-15(16(21)22)20(19-14)13-7-5-12(18)6-8-13/h1-9H,(H,21,22)
InChIKey
BSYMGBBZWYYMBD-UHFFFAOYSA-N
Compound name
1,3-bis(4-bromophenyl)pyrazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

419.9109 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.918176 168.6
[M+Na]+ 442.900118 179.2
[M-H]- 418.903624 177.7
[M+NH4]+ 437.944723 182.6
[M+K]+ 458.874058 164.0
[M+H-H2O]+ 402.908160 175.8
[M+HCOO]- 464.909101 182.8
[M+CH3COO]- 478.924751 181.0
[M+Na-2H]- 440.885566 172.1
[M]+ 419.91035142 202.9
[M]- 419.91144858 202.9
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.