CID 136169672

Chembl492221

Structural Information

Molecular Formula
C18H15F3N4O2S
SMILES
CC1=CC=C(C=C1)NC(=S)N=NC2=C(N(C3=C2C=C(C=C3)OC(F)(F)F)C)O
InChI
InChI=1S/C18H15F3N4O2S/c1-10-3-5-11(6-4-10)22-17(28)24-23-15-13-9-12(27-18(19,20)21)7-8-14(13)25(2)16(15)26/h3-9,26H,1-2H3,(H,22,28)
InChIKey
RGTAKRCDZJKTQU-UHFFFAOYSA-N
Compound name
1-[2-hydroxy-1-methyl-5-(trifluoromethoxy)indol-3-yl]imino-3-(4-methylphenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

408.0868 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.09408 191.3
[M+Na]+ 431.07602 201.6
[M-H]- 407.07952 196.3
[M+NH4]+ 426.12062 204.5
[M+K]+ 447.04996 195.7
[M+H-H2O]+ 391.08406 180.5
[M+HCOO]- 453.08500 209.3
[M+CH3COO]- 467.10065 230.0
[M+Na-2H]- 429.06147 193.4
[M]+ 408.08625 194.3
[M]- 408.08735 194.3
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

patents stripe