CID 118753642

Tetrahydrofluoroene 52

Structural Information

Molecular Formula

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

1
Annotation Hits: 0
References: 1
Patents: 401.21033 Da
Monoisotopic Mass: 4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Literature stripe

Patent stripe