CID 6085977

2-(butylthiomethylene)-6-methoxy-1-tetralone

Structural Information

Molecular Formula
C16H20O2S
SMILES
CCCCS/C=C/1\CCC2=C(C1=O)C=CC(=C2)OC
InChI
InChI=1S/C16H20O2S/c1-3-4-9-19-11-13-6-5-12-10-14(18-2)7-8-15(12)16(13)17/h7-8,10-11H,3-6,9H2,1-2H3/b13-11+
InChIKey
VKSSVGZUJNUGEQ-ACCUITESSA-N
Compound name
(2E)-2-(butylsulfanylmethylidene)-6-methoxy-3,4-dihydronaphthalen-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

276.1184 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.12568 162.3
[M+Na]+ 299.10762 169.4
[M-H]- 275.11112 166.2
[M+NH4]+ 294.15222 180.5
[M+K]+ 315.08156 164.5
[M+H-H2O]+ 259.11566 155.9
[M+HCOO]- 321.11660 177.2
[M+CH3COO]- 335.13225 199.4
[M+Na-2H]- 297.09307 163.3
[M]+ 276.11785 165.5
[M]- 276.11895 165.5
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.