CID 135409083

Nsc657604

Structural Information

Molecular Formula
C17H13N3O5S2
SMILES
C1=CC=C2C(=C1)C(=C(C(=O)O2)/C=N/C(=S)NC3=CC=C(C=C3)S(=O)(=O)N)O
InChI
InChI=1S/C17H13N3O5S2/c18-27(23,24)11-7-5-10(6-8-11)20-17(26)19-9-13-15(21)12-3-1-2-4-14(12)25-16(13)22/h1-9,21H,(H,20,26)(H2,18,23,24)/b19-9+
InChIKey
LCHIJPFYWULQMD-DJKKODMXSA-N
Compound name
(1E)-1-[(4-hydroxy-2-oxochromen-3-yl)methylidene]-3-(4-sulfamoylphenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

403.02966 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.03694 189.1
[M+Na]+ 426.01888 196.9
[M-H]- 402.02238 196.2
[M+NH4]+ 421.06348 198.7
[M+K]+ 441.99282 191.1
[M+H-H2O]+ 386.02692 180.9
[M+HCOO]- 448.02786 202.1
[M+CH3COO]- 462.04351 223.1
[M+Na-2H]- 424.00433 195.0
[M]+ 403.02911 192.0
[M]- 403.03021 192.0
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.