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]+ 193.043016 134.6
[M+Na]+ 215.024958 145.0
[M-H]- 191.028464 139.2
[M+NH4]+ 210.069563 155.2
[M+K]+ 230.998898 140.2
[M+H-H2O]+ 175.033000 129.0
[M+HCOO]- 237.033941 154.8
[M+CH3COO]- 251.049591 148.4
[M+Na-2H]- 213.010406 140.0
[M]+ 192.03519142 134.1
[M]- 192.03628858 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.