CID 541749

4-(3-methylaminopropoxy)thioxanthone hydrochloride

Structural Information

Molecular Formula
C17H17NO2S
SMILES
CNCCCOC1=CC=CC2=C1SC3=CC=CC=C3C2=O
InChI
InChI=1S/C17H17NO2S/c1-18-10-5-11-20-14-8-4-7-13-16(19)12-6-2-3-9-15(12)21-17(13)14/h2-4,6-9,18H,5,10-11H2,1H3
InChIKey
HUMGXVYPFQHHLZ-UHFFFAOYSA-N
Compound name
4-[3-(methylamino)propoxy]thioxanthen-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

299.098 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.10528 163.7
[M+Na]+ 322.08722 173.6
[M-H]- 298.09072 169.5
[M+NH4]+ 317.13182 181.7
[M+K]+ 338.06116 167.9
[M+H-H2O]+ 282.09526 156.5
[M+HCOO]- 344.09620 183.2
[M+CH3COO]- 358.11185 176.1
[M+Na-2H]- 320.07267 171.1
[M]+ 299.09745 170.3
[M]- 299.09855 170.3
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