CID 115022751

2-(5-chloro-1-propyl-1h-pyrazol-4-yl)acetic acid

Structural Information

Molecular Formula
C8H11ClN2O2
SMILES
CCCN1C(=C(C=N1)CC(=O)O)Cl
InChI
InChI=1S/C8H11ClN2O2/c1-2-3-11-8(9)6(5-10-11)4-7(12)13/h5H,2-4H2,1H3,(H,12,13)
InChIKey
XTZBVBQOMFNMPY-UHFFFAOYSA-N
Compound name
2-(5-chloro-1-propylpyrazol-4-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

202.0509 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.058176 141.1
[M+Na]+ 225.040118 150.9
[M-H]- 201.043624 141.0
[M+NH4]+ 220.084723 159.9
[M+K]+ 241.014058 147.4
[M+H-H2O]+ 185.048160 135.1
[M+HCOO]- 247.049101 157.6
[M+CH3COO]- 261.064751 181.2
[M+Na-2H]- 223.025566 143.8
[M]+ 202.05035142 144.5
[M]- 202.05144858 144.5
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.