CID 107255

2-chloro-9-[3-(dimethylamino)propyl]thioxanthen-9-ol

Structural Information

Molecular Formula
C18H20ClNOS
SMILES
CN(C)CCCC1(C2=CC=CC=C2SC3=C1C=C(C=C3)Cl)O
InChI
InChI=1S/C18H20ClNOS/c1-20(2)11-5-10-18(21)14-6-3-4-7-16(14)22-17-9-8-13(19)12-15(17)18/h3-4,6-9,12,21H,5,10-11H2,1-2H3
InChIKey
YJINNJOMTOJZBH-UHFFFAOYSA-N
Compound name
2-chloro-9-[3-(dimethylamino)propyl]thioxanthen-9-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

333.0954 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.10268 172.4
[M+Na]+ 356.08462 180.9
[M-H]- 332.08812 177.4
[M+NH4]+ 351.12922 191.8
[M+K]+ 372.05856 174.8
[M+H-H2O]+ 316.09266 166.8
[M+HCOO]- 378.09360 182.8
[M+CH3COO]- 392.10925 183.4
[M+Na-2H]- 354.07007 177.2
[M]+ 333.09485 177.9
[M]- 333.09595 177.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe