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]+ 235.00768 142.5
[M+Na]+ 256.98962 154.1
[M-H]- 232.99312 145.2
[M+NH4]+ 252.03422 162.6
[M+K]+ 272.96356 144.1
[M+H-H2O]+ 216.99766 141.7
[M+HCOO]- 278.99860 161.6
[M+CH3COO]- 293.01425 184.5
[M+Na-2H]- 254.97507 148.1
[M]+ 233.99985 162.6
[M]- 234.00095 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.