CID 138039702

4-bromo-5-(2,2-dimethoxyethyl)-1h-pyrazole

Structural Information

Molecular Formula
C7H11BrN2O2
SMILES
COC(CC1=C(C=NN1)Br)OC
InChI
InChI=1S/C7H11BrN2O2/c1-11-7(12-2)3-6-5(8)4-9-10-6/h4,7H,3H2,1-2H3,(H,9,10)
InChIKey
NTFVAQKPVHWNHG-UHFFFAOYSA-N
Compound name
4-bromo-5-(2,2-dimethoxyethyl)-1H-pyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

234.0004 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.007676 142.5
[M+Na]+ 256.989618 154.1
[M-H]- 232.993124 145.2
[M+NH4]+ 252.034223 162.6
[M+K]+ 272.963558 144.1
[M+H-H2O]+ 216.997660 141.7
[M+HCOO]- 278.998601 161.6
[M+CH3COO]- 293.014251 184.5
[M+Na-2H]- 254.975066 148.1
[M]+ 233.99985142 162.6
[M]- 234.00094858 162.6
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.