CID 12298386

1h-pyrazole, 5-chloro-4-ethynyl-1,3-dimethyl-

Structural Information

Molecular Formula
C7H7ClN2
SMILES
CC1=NN(C(=C1C#C)Cl)C
InChI
InChI=1S/C7H7ClN2/c1-4-6-5(2)9-10(3)7(6)8/h1H,2-3H3
InChIKey
MTFHHISPELTTGN-UHFFFAOYSA-N
Compound name
5-chloro-4-ethynyl-1,3-dimethylpyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

154.02977 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 155.03705 126.0
[M+Na]+ 177.01899 139.5
[M-H]- 153.02249 125.9
[M+NH4]+ 172.06359 145.2
[M+K]+ 192.99293 135.0
[M+H-H2O]+ 137.02703 113.9
[M+HCOO]- 199.02797 139.2
[M+CH3COO]- 213.04362 185.1
[M+Na-2H]- 175.00444 129.6
[M]+ 154.02922 123.2
[M]- 154.03032 123.2
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

No patent data available for this compound.