CID 11624200

12-epi-fischerindole i isonitrile

Structural Information

Molecular Formula
C21H21ClN2
SMILES
C[C@]1([C@@H](C[C@H]2C(=C1[N+]#[C-])C3=C(C2(C)C)NC4=CC=CC=C43)Cl)C=C
InChI
InChI=1S/C21H21ClN2/c1-6-21(4)15(22)11-13-17(19(21)23-5)16-12-9-7-8-10-14(12)24-18(16)20(13,2)3/h6-10,13,15,24H,1,11H2,2-4H3/t13-,15+,21+/m0/s1
InChIKey
ZVBCZYGMKQOJFW-QDUSTFBWSA-N
Compound name
(6aR,8R,9S)-8-chloro-9-ethenyl-10-isocyano-6,6,9-trimethyl-5,6a,7,8-tetrahydroindeno[2,1-b]indole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

336.1393 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.14658 193.3
[M+Na]+ 359.12852 208.4
[M-H]- 335.13202 195.4
[M+NH4]+ 354.17312 213.8
[M+K]+ 375.10246 188.4
[M+H-H2O]+ 319.13656 185.7
[M+HCOO]- 381.13750 202.2
[M+CH3COO]- 395.15315 211.0
[M+Na-2H]- 357.11397 194.4
[M]+ 336.13875 187.6
[M]- 336.13985 187.6
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.