CID 144173

5-butyl-tetralin

Structural Information

Molecular Formula
C14H20
SMILES
CCCCC1=CC=CC2=C1CCCC2
InChI
InChI=1S/C14H20/c1-2-3-7-12-9-6-10-13-8-4-5-11-14(12)13/h6,9-10H,2-5,7-8,11H2,1H3
InChIKey
HLZHYZXDXDQGEB-UHFFFAOYSA-N
Compound name
5-butyl-1,2,3,4-tetrahydronaphthalene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

188.1565 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.163776 143.5
[M+Na]+ 211.145718 149.1
[M-H]- 187.149224 147.1
[M+NH4]+ 206.190323 164.4
[M+K]+ 227.119658 145.6
[M+H-H2O]+ 171.153760 137.3
[M+HCOO]- 233.154701 163.5
[M+CH3COO]- 247.170351 185.7
[M+Na-2H]- 209.131166 149.6
[M]+ 188.15595142 141.4
[M]- 188.15704858 141.4
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