CID 5278683

Chembl373329

Structural Information

Molecular Formula
C18H13F3N2O3S
SMILES
C1=CC=C2C(=C1)C(=O)N(C2=O)CCOC(=S)NC3=CC=C(C=C3)C(F)(F)F
InChI
InChI=1S/C18H13F3N2O3S/c19-18(20,21)11-5-7-12(8-6-11)22-17(27)26-10-9-23-15(24)13-3-1-2-4-14(13)16(23)25/h1-8H,9-10H2,(H,22,27)
InChIKey
RUTOGZXKGPCUSA-UHFFFAOYSA-N
Compound name
O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-[4-(trifluoromethyl)phenyl]carbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

394.0599 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.06718 187.8
[M+Na]+ 417.04912 196.7
[M-H]- 393.05262 190.5
[M+NH4]+ 412.09372 201.0
[M+K]+ 433.02306 190.4
[M+H-H2O]+ 377.05716 178.0
[M+HCOO]- 439.05810 200.1
[M+CH3COO]- 453.07375 218.8
[M+Na-2H]- 415.03457 187.1
[M]+ 394.05935 188.0
[M]- 394.06045 188.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.