CID 54923757

1178208-11-1

Structural Information

Molecular Formula
C14H13ClN2O
SMILES
CN1C=C(C=N1)COC2=CC=C(C=C2)C#CCCl
InChI
InChI=1S/C14H13ClN2O/c1-17-10-13(9-16-17)11-18-14-6-4-12(5-7-14)3-2-8-15/h4-7,9-10H,8,11H2,1H3
InChIKey
XLMIYDCRMVKXEY-UHFFFAOYSA-N
Compound name
4-[[4-(3-chloroprop-1-ynyl)phenoxy]methyl]-1-methylpyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

260.07166 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.078936 156.7
[M+Na]+ 283.060878 168.4
[M-H]- 259.064384 158.0
[M+NH4]+ 278.105483 171.4
[M+K]+ 299.034818 160.9
[M+H-H2O]+ 243.068920 142.1
[M+HCOO]- 305.069861 169.2
[M+CH3COO]- 319.085511 167.0
[M+Na-2H]- 281.046326 159.0
[M]+ 260.07111142 154.6
[M]- 260.07220858 154.6
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.