CID 214057

Brn 1270514

Structural Information

Molecular Formula
C25H27NO2S
SMILES
CN(C)CCCC1(C2=CC=CC=C2SC3=C1C=C(C=C3)OCC4=CC=CC=C4)O
InChI
InChI=1S/C25H27NO2S/c1-26(2)16-8-15-25(27)21-11-6-7-12-23(21)29-24-14-13-20(17-22(24)25)28-18-19-9-4-3-5-10-19/h3-7,9-14,17,27H,8,15-16,18H2,1-2H3
InChIKey
XRUUEPRLKYALCQ-UHFFFAOYSA-N
Compound name
9-[3-(dimethylamino)propyl]-2-phenylmethoxythioxanthen-9-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

405.17624 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.18352 195.8
[M+Na]+ 428.16546 210.6
[M+NH4]+ 423.21006 207.1
[M+K]+ 444.13940 196.6
[M-H]- 404.16896 203.0
[M+Na-2H]- 426.15091 205.8
[M]+ 405.17569 200.9
[M]- 405.17679 200.9
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.