CID 15956367

Chembl206107

Structural Information

Molecular Formula
C14H9ClN2O3S
SMILES
C1[C@@H]([C@]12C3=C(C=CC(=C3)Cl)NC2=O)C4=CC(=CS4)[N+](=O)[O-]
InChI
InChI=1S/C14H9ClN2O3S/c15-7-1-2-11-9(3-7)14(13(18)16-11)5-10(14)12-4-8(6-21-12)17(19)20/h1-4,6,10H,5H2,(H,16,18)/t10-,14-/m1/s1
InChIKey
CTNAHDJPQFHXNF-QMTHXVAHSA-N
Compound name
(2'S,3S)-5-chloro-2'-(4-nitrothiophen-2-yl)spiro[1H-indole-3,1'-cyclopropane]-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

320.00223 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.00951 160.6
[M+Na]+ 342.99145 171.7
[M-H]- 318.99495 168.8
[M+NH4]+ 338.03605 175.5
[M+K]+ 358.96539 161.1
[M+H-H2O]+ 302.99949 161.4
[M+HCOO]- 365.00043 173.5
[M+CH3COO]- 379.01608 195.9
[M+Na-2H]- 340.97690 164.1
[M]+ 320.00168 164.3
[M]- 320.00278 164.3
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.