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]+ 303.185556 179.8
[M+Na]+ 325.167498 195.1
[M-H]- 301.171004 183.5
[M+NH4]+ 320.212103 202.0
[M+K]+ 341.141438 181.0
[M+H-H2O]+ 285.175540 167.3
[M+HCOO]- 347.176481 194.2
[M+CH3COO]- 361.192131 190.1
[M+Na-2H]- 323.152946 181.2
[M]+ 302.17773142 175.6
[M]- 302.17882858 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.