CID 155978128

4-bromo-1-ethyl-3-ethynyl-1h-pyrazole

Structural Information

Molecular Formula
C7H7BrN2
SMILES
CCN1C=C(C(=N1)C#C)Br
InChI
InChI=1S/C7H7BrN2/c1-3-7-6(8)5-10(4-2)9-7/h1,5H,4H2,2H3
InChIKey
AEGGFYMISXWQKL-UHFFFAOYSA-N
Compound name
4-bromo-1-ethyl-3-ethynylpyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

197.97926 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.98654 127.5
[M+Na]+ 220.96848 142.7
[M-H]- 196.97198 128.8
[M+NH4]+ 216.01308 147.4
[M+K]+ 236.94242 131.5
[M+H-H2O]+ 180.97652 120.5
[M+HCOO]- 242.97746 145.2
[M+CH3COO]- 256.99311 190.1
[M+Na-2H]- 218.95393 133.5
[M]+ 197.97871 139.8
[M]- 197.97981 139.8
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.