CID 23006107

Methyl 3-(4-bromo-1h-pyrazol-1-yl)propanoate

Structural Information

Molecular Formula
C7H9BrN2O2
SMILES
COC(=O)CCN1C=C(C=N1)Br
InChI
InChI=1S/C7H9BrN2O2/c1-12-7(11)2-3-10-5-6(8)4-9-10/h4-5H,2-3H2,1H3
InChIKey
HIBCHSRWJQMUTN-UHFFFAOYSA-N
Compound name
methyl 3-(4-bromopyrazol-1-yl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

231.98474 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.99202 140.2
[M+Na]+ 254.97396 152.7
[M-H]- 230.97746 144.3
[M+NH4]+ 250.01856 161.2
[M+K]+ 270.94790 143.1
[M+H-H2O]+ 214.98200 139.4
[M+HCOO]- 276.98294 161.0
[M+CH3COO]- 290.99859 185.5
[M+Na-2H]- 252.95941 146.4
[M]+ 231.98419 161.4
[M]- 231.98529 161.4
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