CID 125479926

1,3-dichloro-5-ethynyl-2-methoxybenzene

Structural Information

Molecular Formula
C9H6Cl2O
SMILES
COC1=C(C=C(C=C1Cl)C#C)Cl
InChI
InChI=1S/C9H6Cl2O/c1-3-6-4-7(10)9(12-2)8(11)5-6/h1,4-5H,2H3
InChIKey
VGXYSGREWASMJT-UHFFFAOYSA-N
Compound name
1,3-dichloro-5-ethynyl-2-methoxybenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

199.97957 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.98685 130.6
[M+Na]+ 222.96879 145.8
[M+NH4]+ 218.01339 136.8
[M+K]+ 238.94273 135.5
[M-H]- 198.97229 125.6
[M+Na-2H]- 220.95424 135.8
[M]+ 199.97902 131.3
[M]- 199.98012 131.3
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.