CID 101677547

12-epi-fischerindole u

Structural Information

Molecular Formula
C21H24N2
SMILES
C[C@]1(CC[C@H]2[C@H]([C@H]1[N+]#[C-])C3=C(C2(C)C)NC4=CC=CC=C43)C=C
InChI
InChI=1S/C21H24N2/c1-6-21(4)12-11-14-17(19(21)22-5)16-13-9-7-8-10-15(13)23-18(16)20(14,2)3/h6-10,14,17,19,23H,1,11-12H2,2-4H3/t14-,17-,19+,21+/m0/s1
InChIKey
NEYJIGPAQAKWSI-QBGRRASTSA-N
Compound name
(6aS,9S,10R,10aS)-9-ethenyl-10-isocyano-6,6,9-trimethyl-5,6a,7,8,10,10a-hexahydroindeno[2,1-b]indole
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

0
Patents

304.19394 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.201216 184.9
[M+Na]+ 327.183158 198.0
[M-H]- 303.186664 186.9
[M+NH4]+ 322.227763 205.7
[M+K]+ 343.157098 179.2
[M+H-H2O]+ 287.191200 176.6
[M+HCOO]- 349.192141 196.8
[M+CH3COO]- 363.207791 207.1
[M+Na-2H]- 325.168606 186.6
[M]+ 304.19339142 175.8
[M]- 304.19448858 175.8
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.