CID 84076225

1-benzyl-5-chloro-1h-pyrazole-4-carboxylic acid

Structural Information

Molecular Formula
C11H9ClN2O2
SMILES
C1=CC=C(C=C1)CN2C(=C(C=N2)C(=O)O)Cl
InChI
InChI=1S/C11H9ClN2O2/c12-10-9(11(15)16)6-13-14(10)7-8-4-2-1-3-5-8/h1-6H,7H2,(H,15,16)
InChIKey
MHPWOWGHDSVKKK-UHFFFAOYSA-N
Compound name
1-benzyl-5-chloropyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

236.03525 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.04253 148.9
[M+Na]+ 259.02447 162.7
[M+NH4]+ 254.06907 156.4
[M+K]+ 274.99841 158.1
[M-H]- 235.02797 150.6
[M+Na-2H]- 257.00992 156.2
[M]+ 236.03470 151.5
[M]- 236.03580 151.5
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.