CID 15956433

Chembl380324

Structural Information

Molecular Formula
C16H17BrN2O2
SMILES
C1CCN(CC1)C(=O)[C@H]2C[C@@]23C4=C(C=CC(=C4)Br)NC3=O
InChI
InChI=1S/C16H17BrN2O2/c17-10-4-5-13-11(8-10)16(15(21)18-13)9-12(16)14(20)19-6-2-1-3-7-19/h4-5,8,12H,1-3,6-7,9H2,(H,18,21)/t12-,16-/m1/s1
InChIKey
NUWOLSOIOZSWSP-MLGOLLRUSA-N
Compound name
(2'S,3S)-5-bromo-2'-(piperidine-1-carbonyl)spiro[1H-indole-3,1'-cyclopropane]-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

348.04733 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.05461 180.3
[M+Na]+ 371.03655 192.0
[M-H]- 347.04005 188.5
[M+NH4]+ 366.08115 194.4
[M+K]+ 387.01049 179.2
[M+H-H2O]+ 331.04459 179.9
[M+HCOO]- 393.04553 192.7
[M+CH3COO]- 407.06118 191.4
[M+Na-2H]- 369.02200 182.1
[M]+ 348.04678 195.6
[M]- 348.04788 195.6
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.