CID 2775120

1-butoxy-4-ethynylbenzene

Structural Information

Molecular Formula
C12H14O
SMILES
CCCCOC1=CC=C(C=C1)C#C
InChI
InChI=1S/C12H14O/c1-3-5-10-13-12-8-6-11(4-2)7-9-12/h2,6-9H,3,5,10H2,1H3
InChIKey
JMLXBCSKFMMFGF-UHFFFAOYSA-N
Compound name
1-butoxy-4-ethynylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

114
Patents

174.10446 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.111736 137.7
[M+Na]+ 197.093678 147.7
[M-H]- 173.097184 139.8
[M+NH4]+ 192.138283 156.0
[M+K]+ 213.067618 143.5
[M+H-H2O]+ 157.101720 126.1
[M+HCOO]- 219.102661 155.9
[M+CH3COO]- 233.118311 190.0
[M+Na-2H]- 195.079126 142.9
[M]+ 174.10391142 134.4
[M]- 174.10500858 134.4
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