CID 5278725

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

Structural Information

Molecular Formula
C17H17BrN2O3S
SMILES
C1C=CC[C@H]2[C@@H]1C(=O)N(C2=O)CCOC(=S)NC3=CC=C(C=C3)Br
InChI
InChI=1S/C17H17BrN2O3S/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
BUMIGZKSLJIJPG-OKILXGFUSA-N
Compound name
O-[2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]ethyl] N-(4-bromophenyl)carbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

408.01434 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.02162 180.1
[M+Na]+ 431.00356 189.9
[M-H]- 407.00706 188.4
[M+NH4]+ 426.04816 196.6
[M+K]+ 446.97750 177.1
[M+H-H2O]+ 391.01160 179.2
[M+HCOO]- 453.01254 192.7
[M+CH3COO]- 467.02819 216.8
[M+Na-2H]- 428.98901 180.6
[M]+ 408.01379 199.5
[M]- 408.01489 199.5
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.