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]+ 279.079776 157.6
[M+Na]+ 301.061718 164.8
[M-H]- 277.065224 163.6
[M+NH4]+ 296.106323 174.8
[M+K]+ 317.035658 157.7
[M+H-H2O]+ 261.069760 155.0
[M+HCOO]- 323.070701 178.0
[M+CH3COO]- 337.086351 198.8
[M+Na-2H]- 299.047166 163.2
[M]+ 278.07195142 160.5
[M]- 278.07304858 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.