CID 99192

74038-42-9

Structural Information

Molecular Formula
C11H25O3PS
SMILES
CCCCOP(=O)(CSCC)OCCCC
InChI
InChI=1S/C11H25O3PS/c1-4-7-9-13-15(12,11-16-6-3)14-10-8-5-2/h4-11H2,1-3H3
InChIKey
VTHBDGDHZUFKMP-UHFFFAOYSA-N
Compound name
1-[butoxy(ethylsulfanylmethyl)phosphoryl]oxybutane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

268.1262 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.13348 165.4
[M+Na]+ 291.11542 170.4
[M-H]- 267.11892 163.8
[M+NH4]+ 286.16002 183.2
[M+K]+ 307.08936 168.8
[M+H-H2O]+ 251.12346 157.1
[M+HCOO]- 313.12440 187.1
[M+CH3COO]- 327.14005 198.5
[M+Na-2H]- 289.10087 163.9
[M]+ 268.12565 175.1
[M]- 268.12675 175.1
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.