CID 135409114

Nsc658348

Structural Information

Molecular Formula
C17H13N3O4S2
SMILES
C1=CC=C2C(=C1)C(=C(C2=O)/C=N/C(=S)NC3=CC=C(C=C3)S(=O)(=O)N)O
InChI
InChI=1S/C17H13N3O4S2/c18-26(23,24)11-7-5-10(6-8-11)20-17(25)19-9-14-15(21)12-3-1-2-4-13(12)16(14)22/h1-9,21H,(H,20,25)(H2,18,23,24)/b19-9+
InChIKey
TZPWAVARCDAOPF-DJKKODMXSA-N
Compound name
(1E)-1-[(1-hydroxy-3-oxoinden-2-yl)methylidene]-3-(4-sulfamoylphenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

387.03476 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.04204 187.3
[M+Na]+ 410.02398 195.4
[M-H]- 386.02748 194.2
[M+NH4]+ 405.06858 201.0
[M+K]+ 425.99792 188.5
[M+H-H2O]+ 370.03202 180.7
[M+HCOO]- 432.03296 201.6
[M+CH3COO]- 446.04861 219.9
[M+Na-2H]- 408.00943 190.1
[M]+ 387.03421 189.7
[M]- 387.03531 189.7
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.