CID 135624026

Brn 4192697

Structural Information

Molecular Formula

C₁₈H₂₇NO₂S

SMILES

CCCCCC1=CC(=C2C(=NCCO)CC(SC2=C1)(C)C)O

InChI

InChI=1S/C18H27NO2S/c1-4-5-6-7-13-10-15(21)17-14(19-8-9-20)12-18(2,3)22-16(17)11-13/h10-11,20-21H,4-9,12H2,1-3H3

InChIKey

BZACNOGBTLOPBD-UHFFFAOYSA-N

Compound name

4-(2-hydroxyethylimino)-2,2-dimethyl-7-pentyl-3H-thiochromen-5-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 321.17624 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]+	322.18352	176.5
[M+Na]+	344.16546	187.0
[M+NH4]+	339.21006	185.9
[M+K]+	360.13940	175.5
[M-H]-	320.16896	179.1
[M+Na-2H]-	342.15091	181.1
[M]+	321.17569	179.3
[M]-	321.17679	179.3

Literature stripe

literature stripe

Patent stripe

patents stripe