CID 77700

4081-32-7

Structural Information

Molecular Formula
C11H13ClNO3PS
SMILES
CCOP(=S)(CCl)OC1=C(C=C(C=C1)C#N)OC
InChI
InChI=1S/C11H13ClNO3PS/c1-3-15-17(18,8-12)16-10-5-4-9(7-13)6-11(10)14-2/h4-6H,3,8H2,1-2H3
InChIKey
KVPDTNOBCPYEMW-UHFFFAOYSA-N
Compound name
4-[chloromethyl(ethoxy)phosphinothioyl]oxy-3-methoxybenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

305.00424 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.01152 159.8
[M+Na]+ 327.99346 170.9
[M-H]- 303.99696 163.4
[M+NH4]+ 323.03806 175.8
[M+K]+ 343.96740 167.1
[M+H-H2O]+ 288.00150 146.6
[M+HCOO]- 350.00244 175.8
[M+CH3COO]- 364.01809 211.0
[M+Na-2H]- 325.97891 160.4
[M]+ 305.00369 163.7
[M]- 305.00479 163.7
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.