CID 135470403

Chembl228615

Structural Information

Molecular Formula
C15H10FN5O3S
SMILES
C1=CC(=CC=C1NC(=S)N=NC2=C(NC3=C2C=C(C=C3)[N+](=O)[O-])O)F
InChI
InChI=1S/C15H10FN5O3S/c16-8-1-3-9(4-2-8)17-15(25)20-19-13-11-7-10(21(23)24)5-6-12(11)18-14(13)22/h1-7,18,22H,(H,17,25)
InChIKey
WJPXSHQSUDYWAK-UHFFFAOYSA-N
Compound name
1-(4-fluorophenyl)-3-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

359.04883 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.05611 171.8
[M+Na]+ 382.03805 179.0
[M-H]- 358.04155 177.8
[M+NH4]+ 377.08265 184.5
[M+K]+ 398.01199 169.1
[M+H-H2O]+ 342.04609 167.0
[M+HCOO]- 404.04703 193.5
[M+CH3COO]- 418.06268 211.1
[M+Na-2H]- 380.02350 178.6
[M]+ 359.04828 170.8
[M]- 359.04938 170.8
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.