CID 15956365

Chembl427209

Structural Information

Molecular Formula
C16H14ClNOS
SMILES
CCC1=CC=C(S1)[C@H]2C[C@@]23C4=C(C=CC(=C4)Cl)NC3=O
InChI
InChI=1S/C16H14ClNOS/c1-2-10-4-6-14(20-10)12-8-16(12)11-7-9(17)3-5-13(11)18-15(16)19/h3-7,12H,2,8H2,1H3,(H,18,19)/t12-,16-/m1/s1
InChIKey
ZDQBFTVOICSSNR-MLGOLLRUSA-N
Compound name
(2'S,3S)-5-chloro-2'-(5-ethylthiophen-2-yl)spiro[1H-indole-3,1'-cyclopropane]-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

303.04846 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.05574 163.1
[M+Na]+ 326.03768 176.5
[M-H]- 302.04118 171.6
[M+NH4]+ 321.08228 180.3
[M+K]+ 342.01162 169.1
[M+H-H2O]+ 286.04572 159.2
[M+HCOO]- 348.04666 174.9
[M+CH3COO]- 362.06231 175.6
[M+Na-2H]- 324.02313 162.9
[M]+ 303.04791 169.5
[M]- 303.04901 169.5
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.