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]+ 171.08045 137.0
[M+Na]+ 193.06239 148.2
[M-H]- 169.06589 140.0
[M+NH4]+ 188.10699 156.5
[M+K]+ 209.03633 141.5
[M+H-H2O]+ 153.07043 125.9
[M+HCOO]- 215.07137 152.8
[M+CH3COO]- 229.08702 188.5
[M+Na-2H]- 191.04784 142.5
[M]+ 170.07262 129.7
[M]- 170.07372 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