CID 136169679

Chembl491014

Structural Information

Molecular Formula
C13H11F3N4O2S
SMILES
C=CCNC(=S)N=NC1=C(NC2=C1C=C(C=C2)OC(F)(F)F)O
InChI
InChI=1S/C13H11F3N4O2S/c1-2-5-17-12(23)20-19-10-8-6-7(22-13(14,15)16)3-4-9(8)18-11(10)21/h2-4,6,18,21H,1,5H2,(H,17,23)
InChIKey
RSJOJWOAVXLNRE-UHFFFAOYSA-N
Compound name
1-[[2-hydroxy-5-(trifluoromethoxy)-1H-indol-3-yl]imino]-3-prop-2-enylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

344.05548 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.06276 171.1
[M+Na]+ 367.04470 180.3
[M-H]- 343.04820 171.1
[M+NH4]+ 362.08930 186.0
[M+K]+ 383.01864 174.5
[M+H-H2O]+ 327.05274 161.6
[M+HCOO]- 389.05368 188.0
[M+CH3COO]- 403.06933 213.7
[M+Na-2H]- 365.03015 174.2
[M]+ 344.05493 171.3
[M]- 344.05603 171.3
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

No patent data available for this compound.