CID 176889

17061-90-4

Structural Information

Molecular Formula
C9H6Cl2O
SMILES
C#CCOC1=C(C=C(C=C1)Cl)Cl
InChI
InChI=1S/C9H6Cl2O/c1-2-5-12-9-4-3-7(10)6-8(9)11/h1,3-4,6H,5H2
InChIKey
KEIKGHHJUQTGSZ-UHFFFAOYSA-N
Compound name
2,4-dichloro-1-prop-2-ynoxybenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

199.97957 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.98685 135.5
[M+Na]+ 222.96879 148.8
[M-H]- 198.97229 137.7
[M+NH4]+ 218.01339 154.4
[M+K]+ 238.94273 141.9
[M+H-H2O]+ 182.97683 126.3
[M+HCOO]- 244.97777 146.1
[M+CH3COO]- 258.99342 190.6
[M+Na-2H]- 220.95424 140.6
[M]+ 199.97902 134.3
[M]- 199.98012 134.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe