CID 515413

Schembl11862026

Structural Information

Molecular Formula
C27H36N2O2S
SMILES
CN(C)CCCCC(=O)C1=CC2=C(C=C1)SC3=C(C2)C=C(C=C3)C(=O)CCCCN(C)C
InChI
InChI=1S/C27H36N2O2S/c1-28(2)15-7-5-9-24(30)20-11-13-26-22(17-20)19-23-18-21(12-14-27(23)32-26)25(31)10-6-8-16-29(3)4/h11-14,17-18H,5-10,15-16,19H2,1-4H3
InChIKey
YNQNHAJUCCRHDH-UHFFFAOYSA-N
Compound name
5-(dimethylamino)-1-[7-[5-(dimethylamino)pentanoyl]-9H-thioxanthen-2-yl]pentan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

452.24976 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.25704 212.9
[M+Na]+ 475.23898 214.5
[M-H]- 451.24248 218.2
[M+NH4]+ 470.28358 224.4
[M+K]+ 491.21292 210.6
[M+H-H2O]+ 435.24702 203.4
[M+HCOO]- 497.24796 225.6
[M+CH3COO]- 511.26361 247.8
[M+Na-2H]- 473.22443 210.6
[M]+ 452.24921 219.6
[M]- 452.25031 219.6
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