CID 5493091

9-thioxanthenone, 3-hydroxy-4-(diethylaminomethyl)-, hydrochloride

Structural Information

Molecular Formula
C18H19NO2S
SMILES
CCN(CC)CC1=C(C=CC2=C1SC3=CC=CC=C3C2=O)O
InChI
InChI=1S/C18H19NO2S/c1-3-19(4-2)11-14-15(20)10-9-13-17(21)12-7-5-6-8-16(12)22-18(13)14/h5-10,20H,3-4,11H2,1-2H3
InChIKey
FJGZLXKFMHVZTN-UHFFFAOYSA-N
Compound name
4-(diethylaminomethyl)-3-hydroxythioxanthen-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

313.11365 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.12093 169.6
[M+Na]+ 336.10287 185.0
[M+NH4]+ 331.14747 179.3
[M+K]+ 352.07681 174.3
[M-H]- 312.10637 174.5
[M+Na-2H]- 334.08832 176.9
[M]+ 313.11310 173.9
[M]- 313.11420 173.9
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

patents stripe