CID 5278690

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

Structural Information

Molecular Formula
C17H13IN2O3S
SMILES
C1=CC=C2C(=C1)C(=O)N(C2=O)CCOC(=S)NC3=CC=C(C=C3)I
InChI
InChI=1S/C17H13IN2O3S/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
CYYIBMGIJWXZEP-UHFFFAOYSA-N
Compound name
O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-iodophenyl)carbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

1
Patents

451.96915 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.97643 185.7
[M+Na]+ 474.95837 187.1
[M-H]- 450.96187 185.0
[M+NH4]+ 470.00297 196.1
[M+K]+ 490.93231 187.7
[M+H-H2O]+ 434.96641 174.6
[M+HCOO]- 496.96735 197.9
[M+CH3COO]- 510.98300 217.6
[M+Na-2H]- 472.94382 174.4
[M]+ 451.96860 186.4
[M]- 451.96970 186.4
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