CID 55372

85684-37-3

Structural Information

Molecular Formula
C14H23O2PS
SMILES
CCCC(O)P(=S)(C1=CC=CC=C1)C(CCC)O
InChI
InChI=1S/C14H23O2PS/c1-3-8-13(15)17(18,14(16)9-4-2)12-10-6-5-7-11-12/h5-7,10-11,13-16H,3-4,8-9H2,1-2H3
InChIKey
ZBBDNQRAQNXJMA-UHFFFAOYSA-N
Compound name
1-[1-hydroxybutyl(phenyl)phosphinothioyl]butan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

286.11563 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.122906 169.2
[M+Na]+ 309.104848 173.0
[M-H]- 285.108354 168.1
[M+NH4]+ 304.149453 184.4
[M+K]+ 325.078788 168.8
[M+H-H2O]+ 269.112890 160.8
[M+HCOO]- 331.113831 186.3
[M+CH3COO]- 345.129481 197.1
[M+Na-2H]- 307.090296 165.5
[M]+ 286.11508142 170.8
[M]- 286.11617858 170.8
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.