CID 50987371

13369-72-7

Structural Information

Molecular Formula
C6H7BrN2
SMILES
C=CCN1C=C(C=N1)Br
InChI
InChI=1S/C6H7BrN2/c1-2-3-9-5-6(7)4-8-9/h2,4-5H,1,3H2
InChIKey
KMMQAURXVMBQLW-UHFFFAOYSA-N
Compound name
4-bromo-1-prop-2-enylpyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

185.97926 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.98654 129.6
[M+Na]+ 208.96848 143.0
[M-H]- 184.97198 133.8
[M+NH4]+ 204.01308 152.5
[M+K]+ 224.94242 132.5
[M+H-H2O]+ 168.97652 129.4
[M+HCOO]- 230.97746 151.3
[M+CH3COO]- 244.99311 178.9
[M+Na-2H]- 206.95393 137.6
[M]+ 185.97871 148.6
[M]- 185.97981 148.6
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

patents stripe