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

25
Patents

166.01854 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.025816 130.1
[M+Na]+ 189.007758 143.0
[M-H]- 165.011264 133.0
[M+NH4]+ 184.052363 149.8
[M+K]+ 204.981698 137.6
[M+H-H2O]+ 149.015800 120.1
[M+HCOO]- 211.016741 145.2
[M+CH3COO]- 225.032391 186.4
[M+Na-2H]- 186.993206 135.8
[M]+ 166.01799142 127.9
[M]- 166.01908858 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