CID 9670711

4-oxo-4h-chromene-3-carbaldehyde n-ethylthiosemicarbazone

Structural Information

Molecular Formula
C13H13N3O2S
SMILES
CCNC(=S)N/N=C/C1=COC2=CC=CC=C2C1=O
InChI
InChI=1S/C13H13N3O2S/c1-2-14-13(19)16-15-7-9-8-18-11-6-4-3-5-10(11)12(9)17/h3-8H,2H2,1H3,(H2,14,16,19)/b15-7+
InChIKey
NIIBZCZQVFIMMW-VIZOYTHASA-N
Compound name
1-ethyl-3-[(E)-(4-oxochromen-3-yl)methylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

275.07285 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.08013 159.6
[M+Na]+ 298.06207 167.2
[M-H]- 274.06557 166.2
[M+NH4]+ 293.10667 176.0
[M+K]+ 314.03601 164.0
[M+H-H2O]+ 258.07011 152.0
[M+HCOO]- 320.07105 181.0
[M+CH3COO]- 334.08670 205.0
[M+Na-2H]- 296.04752 166.3
[M]+ 275.07230 162.8
[M]- 275.07340 162.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.