CID 3060047

Vufb-12392

Structural Information

Molecular Formula
C18H18ClNOS
SMILES
CN(C)CCC(=O)C1C2=CC=CC=C2SC3=C1C=C(C=C3)Cl
InChI
InChI=1S/C18H18ClNOS/c1-20(2)10-9-15(21)18-13-5-3-4-6-16(13)22-17-8-7-12(19)11-14(17)18/h3-8,11,18H,9-10H2,1-2H3
InChIKey
JVDFTDGFWQCSFF-UHFFFAOYSA-N
Compound name
1-(2-chloro-9H-thioxanthen-9-yl)-3-(dimethylamino)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

331.07977 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.08705 172.5
[M+Na]+ 354.06899 180.4
[M-H]- 330.07249 178.7
[M+NH4]+ 349.11359 190.5
[M+K]+ 370.04293 174.8
[M+H-H2O]+ 314.07703 166.3
[M+HCOO]- 376.07797 183.4
[M+CH3COO]- 390.09362 183.6
[M+Na-2H]- 352.05444 175.3
[M]+ 331.07922 178.1
[M]- 331.08032 178.1
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