CID 3682

Ici-118,551

Structural Information

Molecular Formula

C₁₇H₂₇NO₂

SMILES

CC1=C2CCCC2=C(C=C1)OCC(C(C)NC(C)C)O

InChI

InChI=1S/C17H27NO2/c1-11(2)18-13(4)16(19)10-20-17-9-8-12(3)14-6-5-7-15(14)17/h8-9,11,13,16,18-19H,5-7,10H2,1-4H3

InChIKey

VFIDUCMKNJIJTO-UHFFFAOYSA-N

Compound name

1-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-(propan-2-ylamino)butan-2-ol

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 916
References: 1367
Patents: 277.2042 Da
Monoisotopic Mass: 3.3
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]+	278.21148	170.5
[M+Na]+	300.19342	174.2
[M-H]-	276.19692	172.8
[M+NH4]+	295.23802	188.4
[M+K]+	316.16736	171.6
[M+H-H2O]+	260.20146	164.3
[M+HCOO]-	322.20240	188.3
[M+CH3COO]-	336.21805	204.4
[M+Na-2H]-	298.17887	169.0
[M]+	277.20365	170.4
[M]-	277.20475	170.4

Literature stripe

literature stripe

Patent stripe

patents stripe