CID 60801451

4-(3-chloroprop-1-yn-1-yl)-1-phenyl-1h-pyrazole

Structural Information

Molecular Formula
C12H9ClN2
SMILES
C1=CC=C(C=C1)N2C=C(C=N2)C#CCCl
InChI
InChI=1S/C12H9ClN2/c13-8-4-5-11-9-14-15(10-11)12-6-2-1-3-7-12/h1-3,6-7,9-10H,8H2
InChIKey
NJXXCKTYOFJEGW-UHFFFAOYSA-N
Compound name
4-(3-chloroprop-1-ynyl)-1-phenylpyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

216.04543 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.05271 146.8
[M+Na]+ 239.03465 158.6
[M-H]- 215.03815 147.9
[M+NH4]+ 234.07925 162.8
[M+K]+ 255.00859 150.8
[M+H-H2O]+ 199.04269 132.3
[M+HCOO]- 261.04363 159.6
[M+CH3COO]- 275.05928 157.6
[M+Na-2H]- 237.02010 150.6
[M]+ 216.04488 142.4
[M]- 216.04598 142.4
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.