CID 177800377

1,5-dichloro-2-ethynyl-4-methoxybenzene

Structural Information

Molecular Formula
C9H6Cl2O
SMILES
COC1=C(C=C(C(=C1)C#C)Cl)Cl
InChI
InChI=1S/C9H6Cl2O/c1-3-6-4-9(12-2)8(11)5-7(6)10/h1,4-5H,2H3
InChIKey
GPOZEYLTGPZFSZ-UHFFFAOYSA-N
Compound name
1,5-dichloro-2-ethynyl-4-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]+ 200.986846 134.7
[M+Na]+ 222.968788 148.8
[M-H]- 198.972294 137.3
[M+NH4]+ 218.013393 153.8
[M+K]+ 238.942728 142.1
[M+H-H2O]+ 182.976830 125.8
[M+HCOO]- 244.977771 145.3
[M+CH3COO]- 258.993421 191.6
[M+Na-2H]- 220.954236 139.2
[M]+ 199.97902142 133.8
[M]- 199.98011858 133.8
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.