CID 5278688

O-[2-(1,3-dioxo-1,3-dihydro-2h-isoindol-2-yl)ethyl] (4-chlorophenyl)thiocarbamate

Structural Information

Molecular Formula
C17H13ClN2O3S
SMILES
C1=CC=C2C(=C1)C(=O)N(C2=O)CCOC(=S)NC3=CC=C(C=C3)Cl
InChI
InChI=1S/C17H13ClN2O3S/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
BWRRXOIACQYNEK-UHFFFAOYSA-N
Compound name
O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-chlorophenyl)carbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

10
Patents

360.03354 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.04082 181.5
[M+Na]+ 383.02276 191.1
[M-H]- 359.02626 188.4
[M+NH4]+ 378.06736 197.1
[M+K]+ 398.99670 184.5
[M+H-H2O]+ 343.03080 174.9
[M+HCOO]- 405.03174 194.3
[M+CH3COO]- 419.04739 211.7
[M+Na-2H]- 381.00821 181.4
[M]+ 360.03299 187.2
[M]- 360.03409 187.2
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