CID 57407827

Deschloro 12-epi-fischerindole w nitrile

Structural Information

Molecular Formula
C21H20N2
SMILES
CC1=CC2=C([C@@H]([C@](CC2)(C)C=C)C#N)C3=C1NC4=CC=CC=C43
InChI
InChI=1S/C21H20N2/c1-4-21(3)10-9-14-11-13(2)20-19(18(14)16(21)12-22)15-7-5-6-8-17(15)23-20/h4-8,11,16,23H,1,9-10H2,2-3H3/t16-,21+/m0/s1
InChIKey
XJIAYNBCTIRYJS-HRAATJIYSA-N
Compound name
(1R,2S)-2-ethenyl-2,6-dimethyl-1,3,4,7-tetrahydrobenzo[c]carbazole-1-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

300.16266 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.16994 179.3
[M+Na]+ 323.15188 193.2
[M-H]- 299.15538 182.2
[M+NH4]+ 318.19648 197.9
[M+K]+ 339.12582 179.8
[M+H-H2O]+ 283.15992 165.7
[M+HCOO]- 345.16086 192.7
[M+CH3COO]- 359.17651 188.8
[M+Na-2H]- 321.13733 182.0
[M]+ 300.16211 173.7
[M]- 300.16321 173.7
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.