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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.10495 155.7
[M+Na]+ 277.08689 165.5
[M-H]- 253.09039 159.1
[M+NH4]+ 272.13149 174.9
[M+K]+ 293.06083 162.3
[M+H-H2O]+ 237.09493 151.7
[M+HCOO]- 299.09587 169.7
[M+CH3COO]- 313.11152 191.8
[M+Na-2H]- 275.07234 155.7
[M]+ 254.09712 160.8
[M]- 254.09822 160.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.