CID 60802005

1-(3-chloroprop-1-yn-1-yl)-3-(2-methoxyethoxy)benzene

Structural Information

Molecular Formula
C12H13ClO2
SMILES
COCCOC1=CC=CC(=C1)C#CCCl
InChI
InChI=1S/C12H13ClO2/c1-14-8-9-15-12-6-2-4-11(10-12)5-3-7-13/h2,4,6,10H,7-9H2,1H3
InChIKey
PQLLCMRKLIIDEZ-UHFFFAOYSA-N
Compound name
1-(3-chloroprop-1-ynyl)-3-(2-methoxyethoxy)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

224.06041 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.06769 145.9
[M+Na]+ 247.04963 156.9
[M-H]- 223.05313 148.0
[M+NH4]+ 242.09423 163.4
[M+K]+ 263.02357 151.2
[M+H-H2O]+ 207.05767 134.9
[M+HCOO]- 269.05861 160.3
[M+CH3COO]- 283.07426 194.0
[M+Na-2H]- 245.03508 150.7
[M]+ 224.05986 145.5
[M]- 224.06096 145.5
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.