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]+ 261.07894 156.3
[M+Na]+ 283.06088 170.5
[M+NH4]+ 278.10548 160.9
[M+K]+ 299.03482 160.8
[M-H]- 259.06438 150.9
[M+Na-2H]- 281.04633 161.1
[M]+ 260.07111 156.3
[M]- 260.07221 156.3
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.