CID 58066672

530144-72-0

Structural Information

Molecular Formula
C9H13BrN2O2
SMILES
CC(C)(C)OC(=O)N1C=C(C=N1)CBr
InChI
InChI=1S/C9H13BrN2O2/c1-9(2,3)14-8(13)12-6-7(4-10)5-11-12/h5-6H,4H2,1-3H3
InChIKey
TVZQQCAMWMLAKR-UHFFFAOYSA-N
Compound name
tert-butyl 4-(bromomethyl)pyrazole-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

93
Patents

260.01605 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.023326 151.1
[M+Na]+ 283.005268 163.3
[M-H]- 259.008774 155.4
[M+NH4]+ 278.049873 171.3
[M+K]+ 298.979208 153.6
[M+H-H2O]+ 243.013310 150.7
[M+HCOO]- 305.014251 169.8
[M+CH3COO]- 319.029901 190.2
[M+Na-2H]- 280.990716 156.9
[M]+ 260.01550142 172.4
[M]- 260.01659858 172.4
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