CID 51862

4-(4-acetyl-1-naphthyloxy)-2-butyn-1-ol

Structural Information

Molecular Formula
C16H14O3
SMILES
CC(=O)C1=CC=C(C2=CC=CC=C21)OCC#CCO
InChI
InChI=1S/C16H14O3/c1-12(18)13-8-9-16(19-11-5-4-10-17)15-7-3-2-6-14(13)15/h2-3,6-9,17H,10-11H2,1H3
InChIKey
XPTOYYZVLAKUGB-UHFFFAOYSA-N
Compound name
1-[4-(4-hydroxybut-2-ynoxy)naphthalen-1-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

254.0943 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.10158 161.3
[M+Na]+ 277.08352 171.7
[M-H]- 253.08702 162.7
[M+NH4]+ 272.12812 176.9
[M+K]+ 293.05746 164.9
[M+H-H2O]+ 237.09156 149.2
[M+HCOO]- 299.09250 176.3
[M+CH3COO]- 313.10815 199.6
[M+Na-2H]- 275.06897 164.6
[M]+ 254.09375 157.8
[M]- 254.09485 157.8
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.