CID 5278687

Chembl195161

Structural Information

Molecular Formula
C17H13FN2O3S
SMILES
C1=CC=C2C(=C1)C(=O)N(C2=O)CCOC(=S)NC3=CC=C(C=C3)F
InChI
InChI=1S/C17H13FN2O3S/c18-11-5-7-12(8-6-11)19-17(24)23-10-9-20-15(21)13-3-1-2-4-14(13)16(20)22/h1-8H,9-10H2,(H,19,24)
InChIKey
OPEWBJBMAFEHCX-UHFFFAOYSA-N
Compound name
O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-fluorophenyl)carbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

344.06308 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.07036 176.9
[M+Na]+ 367.05230 185.9
[M-H]- 343.05580 182.4
[M+NH4]+ 362.09690 192.2
[M+K]+ 383.02624 180.1
[M+H-H2O]+ 327.06034 168.6
[M+HCOO]- 389.06128 193.2
[M+CH3COO]- 403.07693 210.7
[M+Na-2H]- 365.03775 176.7
[M]+ 344.06253 179.5
[M]- 344.06363 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.