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

literature stripe

Patent stripe

patents stripe