CID 37831

1-butanone, 1,1'-(9h-thioxanthene-2,7-diyl)bis(4-(diethylamino)-, dihydrochloride

Structural Information

Molecular Formula
C29H40N2O2S
SMILES
CCN(CC)CCCC(=O)C1=CC2=C(C=C1)SC3=C(C2)C=C(C=C3)C(=O)CCCN(CC)CC
InChI
InChI=1S/C29H40N2O2S/c1-5-30(6-2)17-9-11-26(32)22-13-15-28-24(19-22)21-25-20-23(14-16-29(25)34-28)27(33)12-10-18-31(7-3)8-4/h13-16,19-20H,5-12,17-18,21H2,1-4H3
InChIKey
DFWKHPNHNXKBNI-UHFFFAOYSA-N
Compound name
4-(diethylamino)-1-[7-[4-(diethylamino)butanoyl]-9H-thioxanthen-2-yl]butan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

480.28104 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.28832 221.7
[M+Na]+ 503.27026 222.4
[M-H]- 479.27376 226.5
[M+NH4]+ 498.31486 232.0
[M+K]+ 519.24420 218.0
[M+H-H2O]+ 463.27830 211.7
[M+HCOO]- 525.27924 233.6
[M+CH3COO]- 539.29489 253.5
[M+Na-2H]- 501.25571 218.4
[M]+ 480.28049 229.0
[M]- 480.28159 229.0
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