CID 136169628

Chembl477168

Structural Information

Molecular Formula
C17H12BrF3N4O2S
SMILES
CN1C2=C(C=C(C=C2)OC(F)(F)F)C(=C1O)N=NC(=S)NC3=CC=C(C=C3)Br
InChI
InChI=1S/C17H12BrF3N4O2S/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
OQYFRNWRTAVQLC-UHFFFAOYSA-N
Compound name
1-(4-bromophenyl)-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

471.98163 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 472.98891 192.1
[M+Na]+ 494.97085 205.1
[M-H]- 470.97435 199.4
[M+NH4]+ 490.01545 206.5
[M+K]+ 510.94479 191.1
[M+H-H2O]+ 454.97889 187.1
[M+HCOO]- 516.97983 208.1
[M+CH3COO]- 530.99548 233.7
[M+Na-2H]- 492.95630 195.9
[M]+ 471.98108 212.7
[M]- 471.98218 212.7
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.