CID 79629172

1508156-42-0

Structural Information

Molecular Formula
C9H13BrN2O2
SMILES
CC(C)(CN1C=C(C=N1)Br)C(=O)OC
InChI
InChI=1S/C9H13BrN2O2/c1-9(2,8(13)14-3)6-12-5-7(10)4-11-12/h4-5H,6H2,1-3H3
InChIKey
IOJYFTXWWBREPI-UHFFFAOYSA-N
Compound name
methyl 3-(4-bromopyrazol-1-yl)-2,2-dimethylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

260.01605 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.02333 150.7
[M+Na]+ 283.00527 162.7
[M-H]- 259.00877 154.9
[M+NH4]+ 278.04987 170.7
[M+K]+ 298.97921 153.0
[M+H-H2O]+ 243.01331 150.2
[M+HCOO]- 305.01425 169.3
[M+CH3COO]- 319.02990 191.4
[M+Na-2H]- 280.99072 156.5
[M]+ 260.01550 172.1
[M]- 260.01660 172.1
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.