CID 50988852

4-chloro-1-(prop-2-yn-1-yl)-1h-pyrazole

Structural Information

Molecular Formula
C6H5ClN2
SMILES
C#CCN1C=C(C=N1)Cl
InChI
InChI=1S/C6H5ClN2/c1-2-3-9-5-6(7)4-8-9/h1,4-5H,3H2
InChIKey
ADZNTQDIKOAPEK-UHFFFAOYSA-N
Compound name
4-chloro-1-prop-2-ynylpyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

140.01413 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.02141 123.1
[M+Na]+ 163.00335 135.4
[M-H]- 139.00685 122.3
[M+NH4]+ 158.04795 142.2
[M+K]+ 178.97729 130.9
[M+H-H2O]+ 123.01139 110.4
[M+HCOO]- 185.01233 136.5
[M+CH3COO]- 199.02798 180.5
[M+Na-2H]- 160.98880 128.3
[M]+ 140.01358 119.2
[M]- 140.01468 119.2
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