CID 26967051

Methyl 2-(4-bromo-1h-pyrazol-1-yl)acetate

Structural Information

Molecular Formula
C6H7BrN2O2
SMILES
COC(=O)CN1C=C(C=N1)Br
InChI
InChI=1S/C6H7BrN2O2/c1-11-6(10)4-9-3-5(7)2-8-9/h2-3H,4H2,1H3
InChIKey
YLIKWVCFKYAWBV-UHFFFAOYSA-N
Compound name
methyl 2-(4-bromopyrazol-1-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

217.96909 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.97637 135.6
[M+Na]+ 240.95831 148.5
[M-H]- 216.96181 139.9
[M+NH4]+ 236.00291 157.1
[M+K]+ 256.93225 139.2
[M+H-H2O]+ 200.96635 135.0
[M+HCOO]- 262.96729 156.7
[M+CH3COO]- 276.98294 182.7
[M+Na-2H]- 238.94376 142.3
[M]+ 217.96854 156.5
[M]- 217.96964 156.5
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