CID 61029092

1178302-72-1

Structural Information

Molecular Formula
C7H6BrN3O
SMILES
C1=C(ON=C1)CN2C=C(C=N2)Br
InChI
InChI=1S/C7H6BrN3O/c8-6-3-9-11(4-6)5-7-1-2-10-12-7/h1-4H,5H2
InChIKey
NHPMBHFZXHCLEH-UHFFFAOYSA-N
Compound name
5-[(4-bromopyrazol-1-yl)methyl]-1,2-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

226.96942 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.976696 135.8
[M+Na]+ 249.958638 150.5
[M-H]- 225.962144 143.1
[M+NH4]+ 245.003243 156.2
[M+K]+ 265.932578 141.8
[M+H-H2O]+ 209.966680 135.0
[M+HCOO]- 271.967621 158.7
[M+CH3COO]- 285.983271 152.5
[M+Na-2H]- 247.944086 144.2
[M]+ 226.96887142 157.9
[M]- 226.96996858 157.9
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.