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 160.2
[M+Na]+ 341.98486 173.5
[M-H]- 317.98836 163.3
[M+NH4]+ 337.02946 174.8
[M+K]+ 357.95880 160.7
[M+H-H2O]+ 301.99290 151.1
[M+HCOO]- 363.99384 177.4
[M+CH3COO]- 378.00949 209.7
[M+Na-2H]- 339.97031 163.2
[M]+ 318.99509 172.7
[M]- 318.99619 172.7
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.