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]+ 287.12291 169.2
[M+Na]+ 309.10485 173.0
[M-H]- 285.10835 168.1
[M+NH4]+ 304.14945 184.4
[M+K]+ 325.07879 168.8
[M+H-H2O]+ 269.11289 160.8
[M+HCOO]- 331.11383 186.3
[M+CH3COO]- 345.12948 197.1
[M+Na-2H]- 307.09030 165.5
[M]+ 286.11508 170.8
[M]- 286.11618 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.