CID 2529420

3-(3-bromophenyl)-1-(2-cyanoethyl)-1h-pyrazole-4-carboxylic acid

Structural Information

Molecular Formula
C13H10BrN3O2
SMILES
C1=CC(=CC(=C1)Br)C2=NN(C=C2C(=O)O)CCC#N
InChI
InChI=1S/C13H10BrN3O2/c14-10-4-1-3-9(7-10)12-11(13(18)19)8-17(16-12)6-2-5-15/h1,3-4,7-8H,2,6H2,(H,18,19)
InChIKey
XOSCPOXWRVEGCB-UHFFFAOYSA-N
Compound name
3-(3-bromophenyl)-1-(2-cyanoethyl)pyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

318.99564 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.00292 166.5
[M+Na]+ 341.98486 169.8
[M+NH4]+ 337.02946 166.7
[M+K]+ 357.95880 168.0
[M-H]- 317.98836 160.1
[M+Na-2H]- 339.97031 166.8
[M]+ 318.99509 163.2
[M]- 318.99619 163.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

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No literature data available for this compound.

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No patent data available for this compound.