CID 21414823

5-ethynyl-1,2,3,4-tetrahydronaphthalen-1-one

Structural Information

Molecular Formula
C12H10O
SMILES
C#CC1=C2CCCC(=O)C2=CC=C1
InChI
InChI=1S/C12H10O/c1-2-9-5-3-7-11-10(9)6-4-8-12(11)13/h1,3,5,7H,4,6,8H2
InChIKey
QDZJYKWAMGBKCJ-UHFFFAOYSA-N
Compound name
5-ethynyl-3,4-dihydro-2H-naphthalen-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

170.07317 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.080446 137.0
[M+Na]+ 193.062388 148.2
[M-H]- 169.065894 140.0
[M+NH4]+ 188.106993 156.5
[M+K]+ 209.036328 141.5
[M+H-H2O]+ 153.070430 125.9
[M+HCOO]- 215.071371 152.8
[M+CH3COO]- 229.087021 188.5
[M+Na-2H]- 191.047836 142.5
[M]+ 170.07262142 129.7
[M]- 170.07371858 129.7
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