CID 21504153

5-ethynyl-1,2,3,4-tetrahydronaphthalene

Structural Information

Molecular Formula
C12H12
SMILES
C#CC1=CC=CC2=C1CCCC2
InChI
InChI=1S/C12H12/c1-2-10-7-5-8-11-6-3-4-9-12(10)11/h1,5,7-8H,3-4,6,9H2
InChIKey
RCQZSXQFCBGPGL-UHFFFAOYSA-N
Compound name
5-ethynyl-1,2,3,4-tetrahydronaphthalene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

156.0939 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.10118 134.8
[M+Na]+ 179.08312 145.0
[M-H]- 155.08662 137.5
[M+NH4]+ 174.12772 154.6
[M+K]+ 195.05706 138.2
[M+H-H2O]+ 139.09116 123.6
[M+HCOO]- 201.09210 150.2
[M+CH3COO]- 215.10775 146.6
[M+Na-2H]- 177.06857 141.0
[M]+ 156.09335 126.5
[M]- 156.09445 126.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe