CID 136169627

Chembl476964

Structural Information

Molecular Formula
C17H12ClF3N4O2S
SMILES
CN1C2=C(C=C(C=C2)OC(F)(F)F)C(=C1O)N=NC(=S)NC3=CC=C(C=C3)Cl
InChI
InChI=1S/C17H12ClF3N4O2S/c1-25-13-7-6-11(27-17(19,20)21)8-12(13)14(15(25)26)23-24-16(28)22-10-4-2-9(18)3-5-10/h2-8,26H,1H3,(H,22,28)
InChIKey
FPECEKJWIHHCLQ-UHFFFAOYSA-N
Compound name
1-(4-chlorophenyl)-3-[2-hydroxy-1-methyl-5-(trifluoromethoxy)indol-3-yl]iminothiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

428.03217 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.03945 193.4
[M+Na]+ 451.02139 204.8
[M-H]- 427.02489 198.6
[M+NH4]+ 446.06599 206.7
[M+K]+ 466.99533 197.7
[M+H-H2O]+ 411.02943 183.6
[M+HCOO]- 473.03037 207.2
[M+CH3COO]- 487.04602 230.4
[M+Na-2H]- 449.00684 195.6
[M]+ 428.03162 198.5
[M]- 428.03272 198.5
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.