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 169.0
[M+Na]+ 336.10287 178.8
[M-H]- 312.10637 175.0
[M+NH4]+ 331.14747 186.6
[M+K]+ 352.07681 173.5
[M+H-H2O]+ 296.11091 161.8
[M+HCOO]- 358.11185 186.9
[M+CH3COO]- 372.12750 210.7
[M+Na-2H]- 334.08832 174.0
[M]+ 313.11310 175.7
[M]- 313.11420 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