CID 135491396

Chembl374600

Structural Information

Molecular Formula
C17H10FN5O4S
SMILES
C1C(=O)N(/C(=N\N=C/2\C3=C(C=CC(=C3)[N+](=O)[O-])NC2=O)/S1)C4=CC=C(C=C4)F
InChI
InChI=1S/C17H10FN5O4S/c18-9-1-3-10(4-2-9)22-14(24)8-28-17(22)21-20-15-12-7-11(23(26)27)5-6-13(12)19-16(15)25/h1-7H,8H2,(H,19,20,25)/b21-17+
InChIKey
JWSYSWWJAWCJGZ-HEHNFIMWSA-N
Compound name
(2E)-3-(4-fluorophenyl)-2-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

399.04376 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.05104 187.2
[M+Na]+ 422.03298 194.1
[M-H]- 398.03648 196.2
[M+NH4]+ 417.07758 199.3
[M+K]+ 438.00692 184.3
[M+H-H2O]+ 382.04102 182.4
[M+HCOO]- 444.04196 205.6
[M+CH3COO]- 458.05761 217.5
[M+Na-2H]- 420.01843 189.0
[M]+ 399.04321 184.2
[M]- 399.04431 184.2
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.