CID 55218403

4-ethynyl-3-phenyl-1h-pyrazole

Structural Information

Molecular Formula
C11H8N2
SMILES
C#CC1=C(NN=C1)C2=CC=CC=C2
InChI
InChI=1S/C11H8N2/c1-2-9-8-12-13-11(9)10-6-4-3-5-7-10/h1,3-8H,(H,12,13)
InChIKey
NOPUAFGOPVZLOB-UHFFFAOYSA-N
Compound name
4-ethynyl-5-phenyl-1H-pyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

168.06874 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.076016 137.2
[M+Na]+ 191.057958 148.0
[M-H]- 167.061464 137.5
[M+NH4]+ 186.102563 153.4
[M+K]+ 207.031898 141.5
[M+H-H2O]+ 151.066000 122.9
[M+HCOO]- 213.066941 153.1
[M+CH3COO]- 227.082591 148.1
[M+Na-2H]- 189.043406 141.6
[M]+ 168.06819142 129.3
[M]- 168.06928858 129.3
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.