CID 59231678

1040377-17-0

Structural Information

Molecular Formula
C9H13BrN2O2
SMILES
CCOC(=O)C(C)(C)N1C=C(C=N1)Br
InChI
InChI=1S/C9H13BrN2O2/c1-4-14-8(13)9(2,3)12-6-7(10)5-11-12/h5-6H,4H2,1-3H3
InChIKey
LUZUFIVVNUMTGP-UHFFFAOYSA-N
Compound name
ethyl 2-(4-bromopyrazol-1-yl)-2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

57
Patents

260.01605 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.02333 150.7
[M+Na]+ 283.00527 162.7
[M-H]- 259.00877 154.9
[M+NH4]+ 278.04987 170.7
[M+K]+ 298.97921 153.0
[M+H-H2O]+ 243.01331 150.2
[M+HCOO]- 305.01425 169.3
[M+CH3COO]- 319.02990 191.4
[M+Na-2H]- 280.99072 156.5
[M]+ 260.01550 172.1
[M]- 260.01660 172.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe