CID 101677548

12-epi-fisherindole u isothiocyanate

Structural Information

Molecular Formula
C21H24N2S
SMILES
C[C@]1(CC[C@H]2[C@H]([C@H]1N=C=S)C3=C(C2(C)C)NC4=CC=CC=C43)C=C
InChI
InChI=1S/C21H24N2S/c1-5-21(4)11-10-14-17(19(21)22-12-24)16-13-8-6-7-9-15(13)23-18(16)20(14,2)3/h5-9,14,17,19,23H,1,10-11H2,2-4H3/t14-,17-,19+,21+/m0/s1
InChIKey
SKPZPLQBYCKOGH-QBGRRASTSA-N
Compound name
(6aS,9S,10R,10aS)-9-ethenyl-10-isothiocyanato-6,6,9-trimethyl-5,6a,7,8,10,10a-hexahydroindeno[2,1-b]indole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

336.16602 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.17330 179.3
[M+Na]+ 359.15524 190.8
[M-H]- 335.15874 184.7
[M+NH4]+ 354.19984 203.7
[M+K]+ 375.12918 182.4
[M+H-H2O]+ 319.16328 174.1
[M+HCOO]- 381.16422 193.3
[M+CH3COO]- 395.17987 190.8
[M+Na-2H]- 357.14069 180.3
[M]+ 336.16547 181.8
[M]- 336.16657 181.8
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.