CID 3042874

Brn 2759183

Structural Information

Molecular Formula

C₂₂H₃₇NOS

SMILES

CCCCCCCCNC(C)C(C1=CC=C(C=C1)SC2CCCC2)O

InChI

InChI=1S/C22H37NOS/c1-3-4-5-6-7-10-17-23-18(2)22(24)19-13-15-21(16-14-19)25-20-11-8-9-12-20/h13-16,18,20,22-24H,3-12,17H2,1-2H3

InChIKey

ZZRWKEYEGWQPPQ-UHFFFAOYSA-N

Compound name

1-(4-cyclopentylsulfanylphenyl)-2-(octylamino)propan-1-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 363.25958 Da
Monoisotopic Mass: 6.3
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]+	364.266856	194.0
[M+Na]+	386.248798	194.3
[M-H]-	362.252304	197.1
[M+NH4]+	381.293403	207.6
[M+K]+	402.222738	188.9
[M+H-H2O]+	346.256840	186.0
[M+HCOO]-	408.257781	206.1
[M+CH3COO]-	422.273431	217.2
[M+Na-2H]-	384.234246	187.9
[M]+	363.25903142	194.2
[M]-	363.26012858	194.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe