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]+ 198.986536 127.5
[M+Na]+ 220.968478 142.7
[M-H]- 196.971984 128.8
[M+NH4]+ 216.013083 147.4
[M+K]+ 236.942418 131.5
[M+H-H2O]+ 180.976520 120.5
[M+HCOO]- 242.977461 145.2
[M+CH3COO]- 256.993111 190.1
[M+Na-2H]- 218.953926 133.5
[M]+ 197.97871142 139.8
[M]- 197.97980858 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.