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

110
Patents

174.10446 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.11174 137.7
[M+Na]+ 197.09368 147.7
[M-H]- 173.09718 139.8
[M+NH4]+ 192.13828 156.0
[M+K]+ 213.06762 143.5
[M+H-H2O]+ 157.10172 126.1
[M+HCOO]- 219.10266 155.9
[M+CH3COO]- 233.11831 190.0
[M+Na-2H]- 195.07913 142.9
[M]+ 174.10391 134.4
[M]- 174.10501 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