CID 15956360

Chembl383302

Structural Information

Molecular Formula

C₁₆H₁₄ClNO₂

SMILES

CC1=C(OC(=C1)[C@H]2C[C@@]23C4=C(C=CC(=C4)Cl)NC3=O)C

InChI

InChI=1S/C16H14ClNO2/c1-8-5-14(20-9(8)2)12-7-16(12)11-6-10(17)3-4-13(11)18-15(16)19/h3-6,12H,7H2,1-2H3,(H,18,19)/t12-,16-/m1/s1

InChIKey

NXVJRDYCXXVRDF-MLGOLLRUSA-N

Compound name

(2'S,3S)-5-chloro-2'-(4,5-dimethylfuran-2-yl)spiro[1H-indole-3,1'-cyclopropane]-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 287.07132 Da
Monoisotopic Mass: 3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	288.078596	162.8
[M+Na]+	310.060538	176.8
[M-H]-	286.064044	172.1
[M+NH4]+	305.105143	178.8
[M+K]+	326.034478	170.5
[M+H-H2O]+	270.068580	158.3
[M+HCOO]-	332.069521	178.0
[M+CH3COO]-	346.085171	175.8
[M+Na-2H]-	308.045986	164.5
[M]+	287.07077142	169.0
[M]-	287.07186858	169.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.