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]+ 237.042526 148.3
[M+Na]+ 259.024468 158.2
[M-H]- 235.027974 151.5
[M+NH4]+ 254.069073 165.3
[M+K]+ 274.998408 153.2
[M+H-H2O]+ 219.032510 141.0
[M+HCOO]- 281.033451 165.3
[M+CH3COO]- 295.049101 185.8
[M+Na-2H]- 257.009916 151.8
[M]+ 236.03470142 150.5
[M]- 236.03579858 150.5
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.