CID 136116849

5-trifluoromethoxy-1h-indole-2,3-dione 3-[n-(4-methoxyphenyl)thiosemicarbazone]

Structural Information

Molecular Formula
C17H13F3N4O3S
SMILES
COC1=CC=C(C=C1)NC(=S)N=NC2=C(NC3=C2C=C(C=C3)OC(F)(F)F)O
InChI
InChI=1S/C17H13F3N4O3S/c1-26-10-4-2-9(3-5-10)21-16(28)24-23-14-12-8-11(27-17(18,19)20)6-7-13(12)22-15(14)25/h2-8,22,25H,1H3,(H,21,28)
InChIKey
XSJHPCXYZSDYQA-UHFFFAOYSA-N
Compound name
1-[[2-hydroxy-5-(trifluoromethoxy)-1H-indol-3-yl]imino]-3-(4-methoxyphenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

410.06604 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.07332 187.6
[M+Na]+ 433.05526 196.7
[M-H]- 409.05876 191.1
[M+NH4]+ 428.09986 199.7
[M+K]+ 449.02920 191.0
[M+H-H2O]+ 393.06330 177.1
[M+HCOO]- 455.06424 204.8
[M+CH3COO]- 469.07989 225.7
[M+Na-2H]- 431.04071 191.2
[M]+ 410.06549 189.6
[M]- 410.06659 189.6
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