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

12
Patents

370.03168 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.03896 178.5
[M+Na]+ 393.02090 189.2
[M-H]- 369.02440 187.2
[M+NH4]+ 388.06550 192.9
[M+K]+ 408.99484 176.4
[M+H-H2O]+ 353.02894 176.1
[M+HCOO]- 415.02988 196.8
[M+CH3COO]- 429.04553 190.8
[M+Na-2H]- 391.00635 181.3
[M]+ 370.03113 197.6
[M]- 370.03223 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