CID 3042375

3-amino-4-anilino-1-thiocoumarin

Structural Information

Molecular Formula
C15H12N2OS
SMILES
C1=CC=C(C=C1)NC2=C(C(=O)SC3=CC=CC=C32)N
InChI
InChI=1S/C15H12N2OS/c16-13-14(17-10-6-2-1-3-7-10)11-8-4-5-9-12(11)19-15(13)18/h1-9,17H,16H2
InChIKey
PRLYBSAUHBLGJF-UHFFFAOYSA-N
Compound name
3-amino-4-anilinothiochromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

268.06705 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.074326 155.3
[M+Na]+ 291.056268 164.6
[M-H]- 267.059774 163.0
[M+NH4]+ 286.100873 172.7
[M+K]+ 307.030208 158.3
[M+H-H2O]+ 251.064310 147.9
[M+HCOO]- 313.065251 175.8
[M+CH3COO]- 327.080901 167.8
[M+Na-2H]- 289.041716 161.6
[M]+ 268.06650142 155.5
[M]- 268.06759858 155.5
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.