CID 82207

7780-33-8

Structural Information

Molecular Formula
C13H21ClNO2PS
SMILES
CCNP(=S)(OC)OC1=C(C=C(C=C1)C(C)(C)C)Cl
InChI
InChI=1S/C13H21ClNO2PS/c1-6-15-18(19,16-5)17-12-8-7-10(9-11(12)14)13(2,3)4/h7-9H,6H2,1-5H3,(H,15,19)
InChIKey
VQRMLSCAJOMIHI-UHFFFAOYSA-N
Compound name
N-[(4-tert-butyl-2-chlorophenoxy)-methoxyphosphinothioyl]ethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

321.07193 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.07921 171.9
[M+Na]+ 344.06115 179.5
[M-H]- 320.06465 174.9
[M+NH4]+ 339.10575 188.7
[M+K]+ 360.03509 175.0
[M+H-H2O]+ 304.06919 164.4
[M+HCOO]- 366.07013 189.4
[M+CH3COO]- 380.08578 208.3
[M+Na-2H]- 342.04660 172.1
[M]+ 321.07138 179.4
[M]- 321.07248 179.4
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.