CID 503683

Chembl164753

Structural Information

Molecular Formula
C22H15FN2O4S2
SMILES
C1=CC=C2C(=C1)C(=O)N(C2=O)CCOC(=S)N(C3=CC=C(C=C3)F)C(=O)C4=CC=CS4
InChI
InChI=1S/C22H15FN2O4S2/c23-14-7-9-15(10-8-14)25(21(28)18-6-3-13-31-18)22(30)29-12-11-24-19(26)16-4-1-2-5-17(16)20(24)27/h1-10,13H,11-12H2
InChIKey
SNJOMTHWQMXLRL-UHFFFAOYSA-N
Compound name
O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-fluorophenyl)-N-(thiophene-2-carbonyl)carbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

454.04572 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.05300 206.8
[M+Na]+ 477.03494 214.9
[M-H]- 453.03844 216.7
[M+NH4]+ 472.07954 219.9
[M+K]+ 493.00888 209.7
[M+H-H2O]+ 437.04298 199.6
[M+HCOO]- 499.04392 218.4
[M+CH3COO]- 513.05957 230.0
[M+Na-2H]- 475.02039 202.2
[M]+ 454.04517 212.5
[M]- 454.04627 212.5
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.