CID 64842

1-(but-3-yn-1-yl)-4-methoxybenzene

Structural Information

Molecular Formula
C11H12O
SMILES
COC1=CC=C(C=C1)CCC#C
InChI
InChI=1S/C11H12O/c1-3-4-5-10-6-8-11(12-2)9-7-10/h1,6-9H,4-5H2,2H3
InChIKey
NLXMNYGXUXQBMP-UHFFFAOYSA-N
Compound name
1-but-3-ynyl-4-methoxybenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

160.08882 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.09610 133.6
[M+Na]+ 183.07804 144.0
[M-H]- 159.08154 136.0
[M+NH4]+ 178.12264 152.5
[M+K]+ 199.05198 140.1
[M+H-H2O]+ 143.08608 122.3
[M+HCOO]- 205.08702 152.2
[M+CH3COO]- 219.10267 187.3
[M+Na-2H]- 181.06349 139.4
[M]+ 160.08827 130.0
[M]- 160.08937 130.0
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