CID 57407824

12-epi-fischerindole i nitrile

Structural Information

Molecular Formula
C21H21ClN2
SMILES
C[C@]1([C@@H](C[C@H]2C(=C1C#N)C3=C(C2(C)C)NC4=CC=CC=C43)Cl)C=C
InChI
InChI=1S/C21H21ClN2/c1-5-21(4)14(11-23)18-13(10-16(21)22)20(2,3)19-17(18)12-8-6-7-9-15(12)24-19/h5-9,13,16,24H,1,10H2,2-4H3/t13-,16+,21-/m0/s1
InChIKey
QBZITGWHJDUKFN-QSZISKGPSA-N
Compound name
(6aS,8R,9S)-8-chloro-9-ethenyl-6,6,9-trimethyl-5,6a,7,8-tetrahydroindeno[2,1-b]indole-10-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

336.1393 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.14658 187.3
[M+Na]+ 359.12852 204.2
[M-H]- 335.13202 191.1
[M+NH4]+ 354.17312 209.3
[M+K]+ 375.10246 188.6
[M+H-H2O]+ 319.13656 175.6
[M+HCOO]- 381.13750 197.6
[M+CH3COO]- 395.15315 197.5
[M+Na-2H]- 357.11397 187.6
[M]+ 336.13875 185.3
[M]- 336.13985 185.3
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.