CID 10559300

4039-86-5

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

19
Patents

180.0342 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.04148 133.3
[M+Na]+ 203.02342 147.4
[M+NH4]+ 198.06802 139.3
[M+K]+ 218.99736 136.7
[M-H]- 179.02692 128.1
[M+Na-2H]- 201.00887 138.4
[M]+ 180.03365 133.4
[M]- 180.03475 133.4
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