CID 5278724

O-[2-[(3as,7ar)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]ethyl] n-(4-chlorophenyl)carbamothioate

Structural Information

Molecular Formula
C17H17ClN2O3S
SMILES
C1C=CC[C@H]2[C@@H]1C(=O)N(C2=O)CCOC(=S)NC3=CC=C(C=C3)Cl
InChI
InChI=1S/C17H17ClN2O3S/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/h1-2,5-8,13-14H,3-4,9-10H2,(H,19,24)/t13-,14+
InChIKey
YNIWFAUXDPPAPK-OKILXGFUSA-N
Compound name
O-[2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]ethyl] N-(4-chlorophenyl)carbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

364.06485 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.07213 183.3
[M+Na]+ 387.05407 190.9
[M-H]- 363.05757 189.3
[M+NH4]+ 382.09867 198.6
[M+K]+ 403.02801 184.7
[M+H-H2O]+ 347.06211 176.9
[M+HCOO]- 409.06305 193.3
[M+CH3COO]- 423.07870 212.4
[M+Na-2H]- 385.03952 181.5
[M]+ 364.06430 186.3
[M]- 364.06540 186.3
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.