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]+ 203.05818 140.6
[M+Na]+ 225.04012 151.4
[M-H]- 201.04362 140.9
[M+NH4]+ 220.08472 159.7
[M+K]+ 241.01406 147.8
[M+H-H2O]+ 185.04816 135.0
[M+HCOO]- 247.04910 157.1
[M+CH3COO]- 261.06475 182.4
[M+Na-2H]- 223.02557 142.7
[M]+ 202.05035 144.4
[M]- 202.05145 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.