CID 3159600

890597-34-9

Structural Information

Molecular Formula
C8H11ClN2O2
SMILES
CC1=C(C(=NN1CCC(=O)O)C)Cl
InChI
InChI=1S/C8H11ClN2O2/c1-5-8(9)6(2)11(10-5)4-3-7(12)13/h3-4H2,1-2H3,(H,12,13)
InChIKey
DAMXGMGAXXOOTI-UHFFFAOYSA-N
Compound name
3-(4-chloro-3,5-dimethylpyrazol-1-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

202.0509 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.058176 140.6
[M+Na]+ 225.040118 151.4
[M-H]- 201.043624 140.9
[M+NH4]+ 220.084723 159.7
[M+K]+ 241.014058 147.8
[M+H-H2O]+ 185.048160 135.0
[M+HCOO]- 247.049101 157.1
[M+CH3COO]- 261.064751 182.4
[M+Na-2H]- 223.025566 142.7
[M]+ 202.05035142 144.4
[M]- 202.05144858 144.4
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.