CID 135394557

Tert-butyl 2-(3-bromo-5-methyl-1h-pyrazol-1-yl)acetate

Structural Information

Molecular Formula
C10H15BrN2O2
SMILES
CC1=CC(=NN1CC(=O)OC(C)(C)C)Br
InChI
InChI=1S/C10H15BrN2O2/c1-7-5-8(11)12-13(7)6-9(14)15-10(2,3)4/h5H,6H2,1-4H3
InChIKey
USZNXKKDGWWOHL-UHFFFAOYSA-N
Compound name
tert-butyl 2-(3-bromo-5-methylpyrazol-1-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

274.03168 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.03896 154.7
[M+Na]+ 297.02090 167.3
[M-H]- 273.02440 159.1
[M+NH4]+ 292.06550 174.6
[M+K]+ 312.99484 157.3
[M+H-H2O]+ 257.02894 154.3
[M+HCOO]- 319.02988 173.0
[M+CH3COO]- 333.04553 194.7
[M+Na-2H]- 295.00635 159.4
[M]+ 274.03113 176.7
[M]- 274.03223 176.7
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.