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 156.7
[M+Na]+ 283.06088 168.4
[M-H]- 259.06438 158.0
[M+NH4]+ 278.10548 171.4
[M+K]+ 299.03482 160.9
[M+H-H2O]+ 243.06892 142.1
[M+HCOO]- 305.06986 169.2
[M+CH3COO]- 319.08551 167.0
[M+Na-2H]- 281.04633 159.0
[M]+ 260.07111 154.6
[M]- 260.07221 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.