CID 136169629

Chembl515011

Structural Information

Molecular Formula
C17H12F3N5O4S
SMILES
CN1C2=C(C=C(C=C2)OC(F)(F)F)C(=C1O)N=NC(=S)NC3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C17H12F3N5O4S/c1-24-13-7-6-11(29-17(18,19)20)8-12(13)14(15(24)26)22-23-16(30)21-9-2-4-10(5-3-9)25(27)28/h2-8,26H,1H3,(H,21,30)
InChIKey
WNGKPBIMOLWLDH-UHFFFAOYSA-N
Compound name
1-[2-hydroxy-1-methyl-5-(trifluoromethoxy)indol-3-yl]imino-3-(4-nitrophenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

439.0562 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.06348 190.7
[M+Na]+ 462.04542 198.1
[M-H]- 438.04892 195.4
[M+NH4]+ 457.09002 200.9
[M+K]+ 478.01936 189.1
[M+H-H2O]+ 422.05346 183.9
[M+HCOO]- 484.05440 209.6
[M+CH3COO]- 498.07005 227.7
[M+Na-2H]- 460.03087 197.1
[M]+ 439.05565 190.9
[M]- 439.05675 190.9
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.