CID 57407826

12-epi-fischerindole w nitrile

Structural Information

Molecular Formula
C21H19ClN2
SMILES
CC1=CC2=C([C@@H]([C@]([C@@H](C2)Cl)(C)C=C)C#N)C3=C1NC4=CC=CC=C43
InChI
InChI=1S/C21H19ClN2/c1-4-21(3)15(11-23)18-13(10-17(21)22)9-12(2)20-19(18)14-7-5-6-8-16(14)24-20/h4-9,15,17,24H,1,10H2,2-3H3/t15-,17+,21-/m0/s1
InChIKey
IJADLSDSEAXAAQ-XPIZARPCSA-N
Compound name
(1S,2S,3R)-3-chloro-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

334.1237 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.13098 186.5
[M+Na]+ 357.11292 202.1
[M-H]- 333.11642 189.5
[M+NH4]+ 352.15752 204.9
[M+K]+ 373.08686 187.4
[M+H-H2O]+ 317.12096 173.8
[M+HCOO]- 379.12190 195.8
[M+CH3COO]- 393.13755 195.9
[M+Na-2H]- 355.09837 188.1
[M]+ 334.12315 183.3
[M]- 334.12425 183.3
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.