CID 5278692

Chembl193950

Structural Information

Molecular Formula
C21H23N3O3S
SMILES
CCN(CC)C1=CC=C(C=C1)NC(=S)OCCN2C(=O)C3=CC=CC=C3C2=O
InChI
InChI=1S/C21H23N3O3S/c1-3-23(4-2)16-11-9-15(10-12-16)22-21(28)27-14-13-24-19(25)17-7-5-6-8-18(17)20(24)26/h5-12H,3-4,13-14H2,1-2H3,(H,22,28)
InChIKey
FGIFIABGNTWCKW-UHFFFAOYSA-N
Compound name
O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-[4-(diethylamino)phenyl]carbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

397.14603 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.15331 195.4
[M+Na]+ 420.13525 201.5
[M-H]- 396.13875 202.8
[M+NH4]+ 415.17985 208.7
[M+K]+ 436.10919 196.9
[M+H-H2O]+ 380.14329 186.8
[M+HCOO]- 442.14423 212.8
[M+CH3COO]- 456.15988 228.3
[M+Na-2H]- 418.12070 194.1
[M]+ 397.14548 200.8
[M]- 397.14658 200.8
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.