CID 71365699

52289-94-8

Structural Information

Molecular Formula
C11H12O
SMILES
COC1=CC=CC=C1CCC#C
InChI
InChI=1S/C11H12O/c1-3-4-7-10-8-5-6-9-11(10)12-2/h1,5-6,8-9H,4,7H2,2H3
InChIKey
RRGUXSZHYAADAO-UHFFFAOYSA-N
Compound name
1-but-3-ynyl-2-methoxybenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

160.08882 Da
Monoisotopic Mass

3.2
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.