CID 3071297

Benzoic acid, 2-((amino(ethylthio)phosphinyl)oxy)-, 1-methylethyl ester

Structural Information

Molecular Formula
C12H18NO4PS
SMILES
CCSP(=O)(N)OC1=CC=CC=C1C(=O)OC(C)C
InChI
InChI=1S/C12H18NO4PS/c1-4-19-18(13,15)17-11-8-6-5-7-10(11)12(14)16-9(2)3/h5-9H,4H2,1-3H3,(H2,13,15)
InChIKey
CRYKIKXWXSSEGR-UHFFFAOYSA-N
Compound name
propan-2-yl 2-[amino(ethylsulfanyl)phosphoryl]oxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

303.06943 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.07671 167.2
[M+Na]+ 326.05865 174.9
[M+NH4]+ 321.10325 172.6
[M+K]+ 342.03259 170.0
[M-H]- 302.06215 166.6
[M+Na-2H]- 324.04410 169.8
[M]+ 303.06888 168.2
[M]- 303.06998 168.2
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.