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]+ 279.079776 157.0
[M+Na]+ 301.061718 164.1
[M-H]- 277.065224 161.5
[M+NH4]+ 296.106323 173.5
[M+K]+ 317.035658 155.6
[M+H-H2O]+ 261.069760 154.5
[M+HCOO]- 323.070701 177.0
[M+CH3COO]- 337.086351 195.4
[M+Na-2H]- 299.047166 163.3
[M]+ 278.07195142 158.7
[M]- 278.07304858 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.