CID 3042370

4-diethylamino-3-nitro-1-thiocoumarin

Structural Information

Molecular Formula
C13H14N2O3S
SMILES
CCN(CC)C1=C(C(=O)SC2=CC=CC=C21)[N+](=O)[O-]
InChI
InChI=1S/C13H14N2O3S/c1-3-14(4-2)11-9-7-5-6-8-10(9)19-13(16)12(11)15(17)18/h5-8H,3-4H2,1-2H3
InChIKey
ITMVIGBXFFFSLQ-UHFFFAOYSA-N
Compound name
4-(diethylamino)-3-nitrothiochromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

0
Patents

278.0725 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.07978 157.6
[M+Na]+ 301.06172 164.8
[M-H]- 277.06522 163.6
[M+NH4]+ 296.10632 174.8
[M+K]+ 317.03566 157.7
[M+H-H2O]+ 261.06976 155.0
[M+HCOO]- 323.07070 178.0
[M+CH3COO]- 337.08635 198.8
[M+Na-2H]- 299.04717 163.2
[M]+ 278.07195 160.5
[M]- 278.07305 160.5
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.