CID 3071298

87647-73-2

Structural Information

Molecular Formula
C13H20NO4PS
SMILES
CC(C)OC(=O)C1=CC=CC=C1OP(=O)(N)SC(C)C
InChI
InChI=1S/C13H20NO4PS/c1-9(2)17-13(15)11-7-5-6-8-12(11)18-19(14,16)20-10(3)4/h5-10H,1-4H3,(H2,14,16)
InChIKey
ZRROJIQLXGBPLQ-UHFFFAOYSA-N
Compound name
propan-2-yl 2-[amino(propan-2-ylsulfanyl)phosphoryl]oxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

317.08505 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.09233 171.5
[M+Na]+ 340.07427 176.1
[M-H]- 316.07777 173.1
[M+NH4]+ 335.11887 186.2
[M+K]+ 356.04821 174.8
[M+H-H2O]+ 300.08231 162.3
[M+HCOO]- 362.08325 191.9
[M+CH3COO]- 376.09890 208.1
[M+Na-2H]- 338.05972 167.8
[M]+ 317.08450 176.5
[M]- 317.08560 176.5
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.