CID 136169690

Chembl524134

Structural Information

Molecular Formula
C16H10F3N5O4S
SMILES
C1=CC(=CC=C1NC(=S)N=NC2=C(NC3=C2C=C(C=C3)OC(F)(F)F)O)[N+](=O)[O-]
InChI
InChI=1S/C16H10F3N5O4S/c17-16(18,19)28-10-5-6-12-11(7-10)13(14(25)21-12)22-23-15(29)20-8-1-3-9(4-2-8)24(26)27/h1-7,21,25H,(H,20,29)
InChIKey
SXYYLBBJLBKAKA-UHFFFAOYSA-N
Compound name
1-[[2-hydroxy-5-(trifluoromethoxy)-1H-indol-3-yl]imino]-3-(4-nitrophenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

425.04056 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.04784 183.3
[M+Na]+ 448.02978 190.0
[M-H]- 424.03328 186.6
[M+NH4]+ 443.07438 193.2
[M+K]+ 464.00372 180.4
[M+H-H2O]+ 408.03782 176.9
[M+HCOO]- 470.03876 201.3
[M+CH3COO]- 484.05441 221.2
[M+Na-2H]- 446.01523 190.8
[M]+ 425.04001 181.2
[M]- 425.04111 181.2
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.