CID 3723495

618383-15-6

Structural Information

Molecular Formula
C16H10BrFN2O2
SMILES
C1=CC(=CC=C1C2=NN(C(=C2)C(=O)O)C3=CC=C(C=C3)Br)F
InChI
InChI=1S/C16H10BrFN2O2/c17-11-3-7-13(8-4-11)20-15(16(21)22)9-14(19-20)10-1-5-12(18)6-2-10/h1-9H,(H,21,22)
InChIKey
ZRILIAQAUPKMFA-UHFFFAOYSA-N
Compound name
2-(4-bromophenyl)-5-(4-fluorophenyl)pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

359.99097 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.99825 173.4
[M+Na]+ 382.98019 185.8
[M-H]- 358.98369 181.5
[M+NH4]+ 378.02479 188.3
[M+K]+ 398.95413 172.9
[M+H-H2O]+ 342.98823 170.6
[M+HCOO]- 404.98917 191.3
[M+CH3COO]- 419.00482 186.3
[M+Na-2H]- 380.96564 175.9
[M]+ 359.99042 191.3
[M]- 359.99152 191.3
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.