CID 78350426

Schembl650140

Structural Information

Molecular Formula
C19H11F3N2O4S
SMILES
COC1=C(C=CC(=C1)/C=C/2\C(=O)NC(=O)S2)OC3=C(C=C(C=C3)C#N)C(F)(F)F
InChI
InChI=1S/C19H11F3N2O4S/c1-27-15-7-10(8-16-17(25)24-18(26)29-16)2-5-14(15)28-13-4-3-11(9-23)6-12(13)19(20,21)22/h2-8H,1H3,(H,24,25,26)/b16-8+
InChIKey
OBBIOCQFTMNSJI-LZYBPNLTSA-N
Compound name
4-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

11
Patents

420.03915 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.04643 193.3
[M+Na]+ 443.02837 202.2
[M+NH4]+ 438.07297 193.5
[M+K]+ 459.00231 193.3
[M-H]- 419.03187 184.2
[M+Na-2H]- 441.01382 193.5
[M]+ 420.03860 191.3
[M]- 420.03970 191.3
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

patents stripe