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 148.5
[M+Na]+ 233.12605 157.0
[M-H]- 209.12955 148.7
[M+NH4]+ 228.17065 166.4
[M+K]+ 249.09999 155.2
[M+H-H2O]+ 193.13409 142.0
[M+HCOO]- 255.13503 167.6
[M+CH3COO]- 269.15068 188.6
[M+Na-2H]- 231.11150 148.3
[M]+ 210.13628 151.0
[M]- 210.13738 151.0
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

patents stripe