CID 3016144

1-aminothioxanthen-9-one

Structural Information

Molecular Formula
C13H9NOS
SMILES
C1=CC=C2C(=C1)C(=O)C3=C(C=CC=C3S2)N
InChI
InChI=1S/C13H9NOS/c14-9-5-3-7-11-12(9)13(15)8-4-1-2-6-10(8)16-11/h1-7H,14H2
InChIKey
ZSSOUAIRYPTMIN-UHFFFAOYSA-N
Compound name
1-aminothioxanthen-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

373
Patents

227.04048 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.047756 142.6
[M+Na]+ 250.029698 154.6
[M-H]- 226.033204 148.8
[M+NH4]+ 245.074303 163.5
[M+K]+ 266.003638 148.8
[M+H-H2O]+ 210.037740 136.7
[M+HCOO]- 272.038681 162.6
[M+CH3COO]- 286.054331 156.8
[M+Na-2H]- 248.015146 150.9
[M]+ 227.03993142 145.6
[M]- 227.04102858 145.6
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