CID 167714689

1-chloro-2-ethynyl-4,5-dimethoxybenzene

Structural Information

Molecular Formula
C10H9ClO2
SMILES
COC1=C(C=C(C(=C1)C#C)Cl)OC
InChI
InChI=1S/C10H9ClO2/c1-4-7-5-9(12-2)10(13-3)6-8(7)11/h1,5-6H,2-3H3
InChIKey
FCBYPIQFMTWMAE-UHFFFAOYSA-N
Compound name
1-chloro-2-ethynyl-4,5-dimethoxybenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

196.02911 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.03639 135.5
[M+Na]+ 219.01833 148.7
[M-H]- 195.02183 138.7
[M+NH4]+ 214.06293 154.5
[M+K]+ 234.99227 143.9
[M+H-H2O]+ 179.02637 125.5
[M+HCOO]- 241.02731 150.6
[M+CH3COO]- 255.04296 191.8
[M+Na-2H]- 217.00378 140.3
[M]+ 196.02856 135.4
[M]- 196.02966 135.4
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.