CID 127577

3-htbp

Structural Information

Molecular Formula

C₁₃H₁₈O₃S

SMILES

CC1=C(C2=C(C(=C1O)C)SC(O2)CCCO)C

InChI

InChI=1S/C13H18O3S/c1-7-8(2)12-13(9(3)11(7)15)17-10(16-12)5-4-6-14/h10,14-15H,4-6H2,1-3H3

InChIKey

NFFALUZFTIOAOV-UHFFFAOYSA-N

Compound name

2-(3-hydroxypropyl)-4,6,7-trimethyl-1,3-benzoxathiol-5-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 5
Patents: 254.09767 Da
Monoisotopic Mass: 3.1
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]+	255.10495	157.1
[M+Na]+	277.08689	168.4
[M+NH4]+	272.13149	165.4
[M+K]+	293.06083	162.7
[M-H]-	253.09039	159.6
[M+Na-2H]-	275.07234	158.6
[M]+	254.09712	159.9
[M]-	254.09822	159.9

Literature stripe

literature stripe

Patent stripe

patents stripe