CID 7131172

2-[3,5-dimethyl-1-(2-methylpropyl)-1h-pyrazol-4-yl]acetic acid

Structural Information

Molecular Formula
C11H18N2O2
SMILES
CC1=C(C(=NN1CC(C)C)C)CC(=O)O
InChI
InChI=1S/C11H18N2O2/c1-7(2)6-13-9(4)10(5-11(14)15)8(3)12-13/h7H,5-6H2,1-4H3,(H,14,15)
InChIKey
QRVMFOVTGOXUCJ-UHFFFAOYSA-N
Compound name
2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

210.13683 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.14411 149.7
[M+Na]+ 233.12605 159.7
[M+NH4]+ 228.17065 155.5
[M+K]+ 249.09999 157.4
[M-H]- 209.12955 148.2
[M+Na-2H]- 231.11150 151.9
[M]+ 210.13628 150.3
[M]- 210.13738 150.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

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