CID 3042369

1-thiocoumarin, 4-butylamino-3-nitro-

Structural Information

Molecular Formula
C13H14N2O3S
SMILES
CCCCNC1=C(C(=O)SC2=CC=CC=C21)[N+](=O)[O-]
InChI
InChI=1S/C13H14N2O3S/c1-2-3-8-14-11-9-6-4-5-7-10(9)19-13(16)12(11)15(17)18/h4-7,14H,2-3,8H2,1H3
InChIKey
UPNQLLFJPFVYHB-UHFFFAOYSA-N
Compound name
4-(butylamino)-3-nitrothiochromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

278.0725 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.07978 157.0
[M+Na]+ 301.06172 164.1
[M-H]- 277.06522 161.5
[M+NH4]+ 296.10632 173.5
[M+K]+ 317.03566 155.6
[M+H-H2O]+ 261.06976 154.5
[M+HCOO]- 323.07070 177.0
[M+CH3COO]- 337.08635 195.4
[M+Na-2H]- 299.04717 163.3
[M]+ 278.07195 158.7
[M]- 278.07305 158.7
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.