CID 13661657

108446-80-6

Structural Information

Molecular Formula
C18H15BrN2O2
SMILES
C1=CC=C(C=C1)N2C=C(C(=N2)C3=CC=C(C=C3)Br)CCC(=O)O
InChI
InChI=1S/C18H15BrN2O2/c19-15-9-6-13(7-10-15)18-14(8-11-17(22)23)12-21(20-18)16-4-2-1-3-5-16/h1-7,9-10,12H,8,11H2,(H,22,23)
InChIKey
XQKUUAKMGDILQK-UHFFFAOYSA-N
Compound name
3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

370.03168 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.038956 178.5
[M+Na]+ 393.020898 189.2
[M-H]- 369.024404 187.2
[M+NH4]+ 388.065503 192.9
[M+K]+ 408.994838 176.4
[M+H-H2O]+ 353.028940 176.1
[M+HCOO]- 415.029881 196.8
[M+CH3COO]- 429.045531 190.8
[M+Na-2H]- 391.006346 181.3
[M]+ 370.03113142 197.6
[M]- 370.03222858 197.6
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