CID 5493089

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

Structural Information

Molecular Formula
C16H15NO2S
SMILES
CN(C)CC1=C(C=CC2=C1SC3=CC=CC=C3C2=O)O
InChI
InChI=1S/C16H15NO2S/c1-17(2)9-12-13(18)8-7-11-15(19)10-5-3-4-6-14(10)20-16(11)12/h3-8,18H,9H2,1-2H3
InChIKey
BHRDRMASMRMTKZ-UHFFFAOYSA-N
Compound name
4-[(dimethylamino)methyl]-3-hydroxythioxanthen-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

285.08234 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.08962 159.8
[M+Na]+ 308.07156 170.5
[M-H]- 284.07506 166.2
[M+NH4]+ 303.11616 178.6
[M+K]+ 324.04550 165.7
[M+H-H2O]+ 268.07960 153.1
[M+HCOO]- 330.08054 178.4
[M+CH3COO]- 344.09619 172.8
[M+Na-2H]- 306.05701 165.9
[M]+ 285.08179 165.9
[M]- 285.08289 165.9
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