CID 3863475

618383-17-8

Structural Information

Molecular Formula
C14H9BrN2O2S
SMILES
C1=CSC(=C1)C2=NN(C(=C2)C(=O)O)C3=CC=C(C=C3)Br
InChI
InChI=1S/C14H9BrN2O2S/c15-9-3-5-10(6-4-9)17-12(14(18)19)8-11(16-17)13-2-1-7-20-13/h1-8H,(H,18,19)
InChIKey
ZUKILYDWEJHKRF-UHFFFAOYSA-N
Compound name
2-(4-bromophenyl)-5-thiophen-2-ylpyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

347.95682 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.96410 162.8
[M+Na]+ 370.94604 177.7
[M-H]- 346.94954 173.7
[M+NH4]+ 365.99064 181.4
[M+K]+ 386.91998 165.6
[M+H-H2O]+ 330.95408 163.1
[M+HCOO]- 392.95502 180.7
[M+CH3COO]- 406.97067 177.9
[M+Na-2H]- 368.93149 164.4
[M]+ 347.95627 185.6
[M]- 347.95737 185.6
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

No patent data available for this compound.