CID 86713727

4-chloro-1-ethynyl-2-methoxybenzene

Structural Information

Molecular Formula
C9H7ClO
SMILES
COC1=C(C=CC(=C1)Cl)C#C
InChI
InChI=1S/C9H7ClO/c1-3-7-4-5-8(10)6-9(7)11-2/h1,4-6H,2H3
InChIKey
WBLLTTDQALOJJR-UHFFFAOYSA-N
Compound name
4-chloro-1-ethynyl-2-methoxybenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

166.01854 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.02582 127.7
[M+Na]+ 189.00776 142.4
[M+NH4]+ 184.05236 133.9
[M+K]+ 204.98170 132.1
[M-H]- 165.01126 122.6
[M+Na-2H]- 186.99321 133.0
[M]+ 166.01799 127.9
[M]- 166.01909 127.9
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

patents stripe