CID 57407825

Deschloro 12-epi-fischerindole i nitrile

Structural Information

Molecular Formula
C21H22N2
SMILES
C[C@]1(CC[C@H]2C(=C1C#N)C3=C(C2(C)C)NC4=CC=CC=C43)C=C
InChI
InChI=1S/C21H22N2/c1-5-21(4)11-10-14-18(15(21)12-22)17-13-8-6-7-9-16(13)23-19(17)20(14,2)3/h5-9,14,23H,1,10-11H2,2-4H3/t14-,21+/m0/s1
InChIKey
KTONQTZUWGFNIE-LHSJRXKWSA-N
Compound name
(6aS,9S)-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

302.17828 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.18556 179.8
[M+Na]+ 325.16750 195.1
[M-H]- 301.17100 183.5
[M+NH4]+ 320.21210 202.0
[M+K]+ 341.14144 181.0
[M+H-H2O]+ 285.17554 167.3
[M+HCOO]- 347.17648 194.2
[M+CH3COO]- 361.19213 190.1
[M+Na-2H]- 323.15295 181.2
[M]+ 302.17773 175.6
[M]- 302.17883 175.6
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.