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]+ 337.173296 179.3
[M+Na]+ 359.155238 190.8
[M-H]- 335.158744 184.7
[M+NH4]+ 354.199843 203.7
[M+K]+ 375.129178 182.4
[M+H-H2O]+ 319.163280 174.1
[M+HCOO]- 381.164221 193.3
[M+CH3COO]- 395.179871 190.8
[M+Na-2H]- 357.140686 180.3
[M]+ 336.16547142 181.8
[M]- 336.16656858 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.