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]+ 269.07433 155.3
[M+Na]+ 291.05627 164.6
[M-H]- 267.05977 163.0
[M+NH4]+ 286.10087 172.7
[M+K]+ 307.03021 158.3
[M+H-H2O]+ 251.06431 147.9
[M+HCOO]- 313.06525 175.8
[M+CH3COO]- 327.08090 167.8
[M+Na-2H]- 289.04172 161.6
[M]+ 268.06650 155.5
[M]- 268.06760 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.