CID 129813440

5-chloro-4-ethynyl-1-methyl-1h-pyrazole

Structural Information

Molecular Formula
C6H5ClN2
SMILES
CN1C(=C(C=N1)C#C)Cl
InChI
InChI=1S/C6H5ClN2/c1-3-5-4-8-9(2)6(5)7/h1,4H,2H3
InChIKey
HRJSRWFWEQFPLU-UHFFFAOYSA-N
Compound name
5-chloro-4-ethynyl-1-methylpyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

140.01413 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.021406 122.6
[M+Na]+ 163.003348 135.7
[M-H]- 139.006854 122.2
[M+NH4]+ 158.047953 142.0
[M+K]+ 178.977288 131.3
[M+H-H2O]+ 123.011390 110.3
[M+HCOO]- 185.012331 136.0
[M+CH3COO]- 199.027981 181.4
[M+Na-2H]- 160.988796 127.2
[M]+ 140.01358142 119.1
[M]- 140.01467858 119.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe