CID 10559300

1-chloro-4-[(2-propyn-1-yloxy)methyl]benzene

Structural Information

Molecular Formula
C10H9ClO
SMILES
C#CCOCC1=CC=C(C=C1)Cl
InChI
InChI=1S/C10H9ClO/c1-2-7-12-8-9-3-5-10(11)6-4-9/h1,3-6H,7-8H2
InChIKey
VUJITVTVTWYDAK-UHFFFAOYSA-N
Compound name
1-chloro-4-(prop-2-ynoxymethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

180.0342 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.041476 134.9
[M+Na]+ 203.023418 146.7
[M-H]- 179.026924 137.3
[M+NH4]+ 198.068023 153.9
[M+K]+ 218.997358 140.9
[M+H-H2O]+ 163.031460 124.5
[M+HCOO]- 225.032401 149.7
[M+CH3COO]- 239.048051 188.1
[M+Na-2H]- 201.008866 140.8
[M]+ 180.03365142 132.8
[M]- 180.03474858 132.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe