CID 15956434

Chembl208623

Structural Information

Molecular Formula
C14H13BrN2O2S
SMILES
C1CSCN1C(=O)[C@H]2C[C@@]23C4=C(C=CC(=C4)Br)NC3=O
InChI
InChI=1S/C14H13BrN2O2S/c15-8-1-2-11-9(5-8)14(13(19)16-11)6-10(14)12(18)17-3-4-20-7-17/h1-2,5,10H,3-4,6-7H2,(H,16,19)/t10-,14-/m1/s1
InChIKey
VRSHLGQKEPJQOU-QMTHXVAHSA-N
Compound name
(2'S,3S)-5-bromo-2'-(1,3-thiazolidine-3-carbonyl)spiro[1H-indole-3,1'-cyclopropane]-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

351.9881 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.99538 168.1
[M+Na]+ 374.97732 182.5
[M-H]- 350.98082 177.4
[M+NH4]+ 370.02192 184.9
[M+K]+ 390.95126 169.9
[M+H-H2O]+ 334.98536 170.2
[M+HCOO]- 396.98630 179.2
[M+CH3COO]- 411.00195 181.1
[M+Na-2H]- 372.96277 168.9
[M]+ 351.98755 187.8
[M]- 351.98865 187.8
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.