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]+ 186.986536 129.6
[M+Na]+ 208.968478 143.0
[M-H]- 184.971984 133.8
[M+NH4]+ 204.013083 152.5
[M+K]+ 224.942418 132.5
[M+H-H2O]+ 168.976520 129.4
[M+HCOO]- 230.977461 151.3
[M+CH3COO]- 244.993111 178.9
[M+Na-2H]- 206.953926 137.6
[M]+ 185.97871142 148.6
[M]- 185.97980858 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