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 134.7
[M+Na]+ 222.96879 148.8
[M-H]- 198.97229 137.3
[M+NH4]+ 218.01339 153.8
[M+K]+ 238.94273 142.1
[M+H-H2O]+ 182.97683 125.8
[M+HCOO]- 244.97777 145.3
[M+CH3COO]- 258.99342 191.6
[M+Na-2H]- 220.95424 139.2
[M]+ 199.97902 133.8
[M]- 199.98012 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.