CID 9609674

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

Structural Information

Molecular Formula
C13H12ClN3O2S
SMILES
CCNC(=S)N/N=C/C1=COC2=C(C1=O)C=C(C=C2)Cl
InChI
InChI=1S/C13H12ClN3O2S/c1-2-15-13(20)17-16-6-8-7-19-11-4-3-9(14)5-10(11)12(8)18/h3-7H,2H2,1H3,(H2,15,17,20)/b16-6+
InChIKey
IUIWDYCFXOVONF-OMCISZLKSA-N
Compound name
1-[(E)-(6-chloro-4-oxochromen-3-yl)methylideneamino]-3-ethylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

309.03387 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.04115 167.7
[M+Na]+ 332.02309 176.8
[M-H]- 308.02659 174.6
[M+NH4]+ 327.06769 183.9
[M+K]+ 347.99703 172.0
[M+H-H2O]+ 292.03113 161.4
[M+HCOO]- 354.03207 184.5
[M+CH3COO]- 368.04772 209.9
[M+Na-2H]- 330.00854 173.1
[M]+ 309.03332 173.4
[M]- 309.03442 173.4
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.