CID 3056941

Brn 0432495

Structural Information

Molecular Formula
C20H16N2OS
SMILES
CC1=C2C(=C(C=C1)NCC3=CC=CC=N3)C(=O)C4=CC=CC=C4S2
InChI
InChI=1S/C20H16N2OS/c1-13-9-10-16(22-12-14-6-4-5-11-21-14)18-19(23)15-7-2-3-8-17(15)24-20(13)18/h2-11,22H,12H2,1H3
InChIKey
QAPKNKJUALZUDF-UHFFFAOYSA-N
Compound name
4-methyl-1-(pyridin-2-ylmethylamino)thioxanthen-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

332.09833 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.10561 174.2
[M+Na]+ 355.08755 185.3
[M-H]- 331.09105 182.0
[M+NH4]+ 350.13215 189.2
[M+K]+ 371.06149 177.5
[M+H-H2O]+ 315.09559 165.2
[M+HCOO]- 377.09653 192.4
[M+CH3COO]- 391.11218 185.8
[M+Na-2H]- 353.07300 181.7
[M]+ 332.09778 178.5
[M]- 332.09888 178.5
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

No patent data available for this compound.