CID 66707418

1082827-81-3

Structural Information

Molecular Formula
C11H18N2O2
SMILES
CC1=C(C(=NN1)C)CC(=O)OC(C)(C)C
InChI
InChI=1S/C11H18N2O2/c1-7-9(8(2)13-12-7)6-10(14)15-11(3,4)5/h6H2,1-5H3,(H,12,13)
InChIKey
NHPZJVXDBAQQMI-UHFFFAOYSA-N
Compound name
tert-butyl 2-(3,5-dimethyl-1H-pyrazol-4-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

51
Patents

210.13683 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.144106 149.8
[M+Na]+ 233.126048 158.2
[M-H]- 209.129554 149.9
[M+NH4]+ 228.170653 167.8
[M+K]+ 249.099988 156.4
[M+H-H2O]+ 193.134090 143.7
[M+HCOO]- 255.135031 168.4
[M+CH3COO]- 269.150681 185.5
[M+Na-2H]- 231.111496 152.3
[M]+ 210.13628142 151.9
[M]- 210.13737858 151.9
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

patents stripe