CID 3042372

1-thiocoumarin, 3,4-diamino-

Structural Information

Molecular Formula
C9H8N2OS
SMILES
C1=CC=C2C(=C1)C(=C(C(=O)S2)N)N
InChI
InChI=1S/C9H8N2OS/c10-7-5-3-1-2-4-6(5)13-9(12)8(7)11/h1-4H,10-11H2
InChIKey
NNLVUNPVYAUDLH-UHFFFAOYSA-N
Compound name
3,4-diaminothiochromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

192.03574 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.04302 134.6
[M+Na]+ 215.02496 145.0
[M-H]- 191.02846 139.2
[M+NH4]+ 210.06956 155.2
[M+K]+ 230.99890 140.2
[M+H-H2O]+ 175.03300 129.0
[M+HCOO]- 237.03394 154.8
[M+CH3COO]- 251.04959 148.4
[M+Na-2H]- 213.01041 140.0
[M]+ 192.03519 134.1
[M]- 192.03629 134.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.