CID 118753642

Tetrahydrofluoroene 52

Structural Information

Molecular Formula
C25H27N3O2
SMILES
CC(C)(C)N1C2=C(C3=C(C=C2)C4=CC(=O)CC[C@]4(C3)CCOC5=CC=CC=C5)N=N1
InChI
InChI=1S/C25H27N3O2/c1-24(2,3)28-22-10-9-19-20(23(22)26-27-28)16-25(12-11-17(29)15-21(19)25)13-14-30-18-7-5-4-6-8-18/h4-10,15H,11-14,16H2,1-3H3/t25-/m1/s1
InChIKey
LYLIIGQPIKTONH-RUZDIDTESA-N
Compound name
(9aS)-3-tert-butyl-9a-(2-phenoxyethyl)-9,10-dihydro-8H-indeno[2,1-e]benzotriazol-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

401.21033 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.21761 203.2
[M+Na]+ 424.19955 212.5
[M-H]- 400.20305 209.2
[M+NH4]+ 419.24415 218.6
[M+K]+ 440.17349 205.6
[M+H-H2O]+ 384.20759 193.0
[M+HCOO]- 446.20853 217.8
[M+CH3COO]- 460.22418 212.3
[M+Na-2H]- 422.18500 205.4
[M]+ 401.20978 207.0
[M]- 401.21088 207.0
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.