CID 136169648

Chembl478861

Structural Information

Molecular Formula
C14H13F3N4O2S
SMILES
CN1C2=C(C=C(C=C2)OC(F)(F)F)C(=C1O)N=NC(=S)NCC=C
InChI
InChI=1S/C14H13F3N4O2S/c1-3-6-18-13(24)20-19-11-9-7-8(23-14(15,16)17)4-5-10(9)21(2)12(11)22/h3-5,7,22H,1,6H2,2H3,(H,18,24)
InChIKey
FCNXNMOFLZTJLX-UHFFFAOYSA-N
Compound name
1-[2-hydroxy-1-methyl-5-(trifluoromethoxy)indol-3-yl]imino-3-prop-2-enylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

358.07114 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.07842 176.8
[M+Na]+ 381.06036 186.8
[M-H]- 357.06386 178.4
[M+NH4]+ 376.10496 192.1
[M+K]+ 397.03430 181.7
[M+H-H2O]+ 341.06840 167.1
[M+HCOO]- 403.06934 194.8
[M+CH3COO]- 417.08499 220.2
[M+Na-2H]- 379.04581 179.0
[M]+ 358.07059 179.5
[M]- 358.07169 179.5
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.