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]+ 217.052706 146.8
[M+Na]+ 239.034648 158.6
[M-H]- 215.038154 147.9
[M+NH4]+ 234.079253 162.8
[M+K]+ 255.008588 150.8
[M+H-H2O]+ 199.042690 132.3
[M+HCOO]- 261.043631 159.6
[M+CH3COO]- 275.059281 157.6
[M+Na-2H]- 237.020096 150.6
[M]+ 216.04488142 142.4
[M]- 216.04597858 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.