CID 15956401

Chembl378311

Structural Information

Molecular Formula
C17H14BrClN2O
SMILES
CC1([C@@H]([C@]12C3=C(C=CC(=C3)Cl)NC2=O)C4=NC(=CC=C4)Br)C
InChI
InChI=1S/C17H14BrClN2O/c1-16(2)14(12-4-3-5-13(18)20-12)17(16)10-8-9(19)6-7-11(10)21-15(17)22/h3-8,14H,1-2H3,(H,21,22)/t14-,17-/m0/s1
InChIKey
NDHZUYMFCFCLSA-YOEHRIQHSA-N
Compound name
(3R,3'S)-3'-(6-bromopyridin-2-yl)-5-chloro-2',2'-dimethylspiro[1H-indole-3,1'-cyclopropane]-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

375.9978 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.00508 178.7
[M+Na]+ 398.98702 195.7
[M-H]- 374.99052 188.2
[M+NH4]+ 394.03162 195.2
[M+K]+ 414.96096 181.3
[M+H-H2O]+ 358.99506 179.3
[M+HCOO]- 420.99600 190.8
[M+CH3COO]- 435.01165 191.9
[M+Na-2H]- 396.97247 183.3
[M]+ 375.99725 201.0
[M]- 375.99835 201.0
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.