CID 60801143

1-(3-chloroprop-1-yn-1-yl)-4-phenethoxybenzene

Structural Information

Molecular Formula
C17H15ClO
SMILES
C1=CC=C(C=C1)CCOC2=CC=C(C=C2)C#CCCl
InChI
InChI=1S/C17H15ClO/c18-13-4-7-16-8-10-17(11-9-16)19-14-12-15-5-2-1-3-6-15/h1-3,5-6,8-11H,12-14H2
InChIKey
BBEHVAKVPLAMQW-UHFFFAOYSA-N
Compound name
1-(3-chloroprop-1-ynyl)-4-(2-phenylethoxy)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

270.08115 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.08843 163.5
[M+Na]+ 293.07037 174.3
[M-H]- 269.07387 167.3
[M+NH4]+ 288.11497 178.7
[M+K]+ 309.04431 165.1
[M+H-H2O]+ 253.07841 150.8
[M+HCOO]- 315.07935 177.2
[M+CH3COO]- 329.09500 201.7
[M+Na-2H]- 291.05582 167.4
[M]+ 270.08060 160.9
[M]- 270.08170 160.9
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.