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

2
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

patents stripe