CID 43543105

1155572-84-1

Structural Information

Molecular Formula
C15H10BrN3O2
SMILES
C1=CC(=CC(=C1)Br)C2=NN(C=C2C(=O)O)C3=CC=NC=C3
InChI
InChI=1S/C15H10BrN3O2/c16-11-3-1-2-10(8-11)14-13(15(20)21)9-19(18-14)12-4-6-17-7-5-12/h1-9H,(H,20,21)
InChIKey
KYPYZCKDFDCUOX-UHFFFAOYSA-N
Compound name
3-(3-bromophenyl)-1-pyridin-4-ylpyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

342.99564 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.00292 167.5
[M+Na]+ 365.98486 179.4
[M-H]- 341.98836 175.4
[M+NH4]+ 361.02946 181.6
[M+K]+ 381.95880 167.0
[M+H-H2O]+ 325.99290 165.0
[M+HCOO]- 387.99384 185.6
[M+CH3COO]- 402.00949 180.4
[M+Na-2H]- 363.97031 172.0
[M]+ 342.99509 186.1
[M]- 342.99619 186.1
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