CID 3088896

Sr 44427 a

Structural Information

Molecular Formula
C24H27NO2S
SMILES
CN(C)CCC(COC(=O)CSC1=CC=CC=C1)C2=CC=CC3=CC=CC=C32
InChI
InChI=1S/C24H27NO2S/c1-25(2)16-15-20(23-14-8-10-19-9-6-7-13-22(19)23)17-27-24(26)18-28-21-11-4-3-5-12-21/h3-14,20H,15-18H2,1-2H3
InChIKey
QTBSWYUUWLWYIT-UHFFFAOYSA-N
Compound name
[4-(dimethylamino)-2-naphthalen-1-ylbutyl] 2-phenylsulfanylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

393.17624 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.18352 196.6
[M+Na]+ 416.16546 199.9
[M-H]- 392.16896 203.8
[M+NH4]+ 411.21006 208.9
[M+K]+ 432.13940 195.3
[M+H-H2O]+ 376.17350 187.0
[M+HCOO]- 438.17444 212.2
[M+CH3COO]- 452.19009 226.4
[M+Na-2H]- 414.15091 197.1
[M]+ 393.17569 201.7
[M]- 393.17679 201.7
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

No patent data available for this compound.