CID 216861

37771-09-8

Structural Information

Molecular Formula
C31H44N2O2S
SMILES
CCN(CC)CCCCC(=O)C1=CC2=C(C=C1)SC3=C(C2)C=C(C=C3)C(=O)CCCCN(CC)CC
InChI
InChI=1S/C31H44N2O2S/c1-5-32(6-2)19-11-9-13-28(34)24-15-17-30-26(21-24)23-27-22-25(16-18-31(27)36-30)29(35)14-10-12-20-33(7-3)8-4/h15-18,21-22H,5-14,19-20,23H2,1-4H3
InChIKey
GXDAKRLSMMEEHJ-UHFFFAOYSA-N
Compound name
5-(diethylamino)-1-[7-[5-(diethylamino)pentanoyl]-9H-thioxanthen-2-yl]pentan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

508.31235 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.31963 230.4
[M+Na]+ 531.30157 230.1
[M-H]- 507.30507 234.7
[M+NH4]+ 526.34617 239.5
[M+K]+ 547.27551 225.3
[M+H-H2O]+ 491.30961 220.0
[M+HCOO]- 553.31055 241.6
[M+CH3COO]- 567.32620 259.2
[M+Na-2H]- 529.28702 226.1
[M]+ 508.31180 238.3
[M]- 508.31290 238.3
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