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]+ 314.120926 169.0
[M+Na]+ 336.102868 178.8
[M-H]- 312.106374 175.0
[M+NH4]+ 331.147473 186.6
[M+K]+ 352.076808 173.5
[M+H-H2O]+ 296.110910 161.8
[M+HCOO]- 358.111851 186.9
[M+CH3COO]- 372.127501 210.7
[M+Na-2H]- 334.088316 174.0
[M]+ 313.11310142 175.7
[M]- 313.11419858 175.7
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