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

26
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 130.1
[M+Na]+ 189.00776 143.0
[M-H]- 165.01126 133.0
[M+NH4]+ 184.05236 149.8
[M+K]+ 204.98170 137.6
[M+H-H2O]+ 149.01580 120.1
[M+HCOO]- 211.01674 145.2
[M+CH3COO]- 225.03239 186.4
[M+Na-2H]- 186.99321 135.8
[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