CID 15956400

Chembl207149

Structural Information

Molecular Formula
C18H13ClN2O
SMILES
CC#CC1=NC(=CC=C1)[C@H]2C[C@@]23C4=C(C=CC(=C4)Cl)NC3=O
InChI
InChI=1S/C18H13ClN2O/c1-2-4-12-5-3-6-15(20-12)14-10-18(14)13-9-11(19)7-8-16(13)21-17(18)22/h3,5-9,14H,10H2,1H3,(H,21,22)/t14-,18-/m1/s1
InChIKey
JAOGFQRDDBPUJT-RDTXWAMCSA-N
Compound name
(2'S,3S)-5-chloro-2'-(6-prop-1-ynylpyridin-2-yl)spiro[1H-indole-3,1'-cyclopropane]-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

308.07166 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.07894 172.2
[M+Na]+ 331.06088 191.7
[M-H]- 307.06438 177.6
[M+NH4]+ 326.10548 185.1
[M+K]+ 347.03482 176.7
[M+H-H2O]+ 291.06892 161.5
[M+HCOO]- 353.06986 182.8
[M+CH3COO]- 367.08551 183.0
[M+Na-2H]- 329.04633 175.3
[M]+ 308.07111 171.3
[M]- 308.07221 171.3
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.