CID 117715

26053-07-6

Structural Information

Molecular Formula
C12H16ClO4PS
SMILES
CCOP(=S)(OC1=CC=CC=C1C(=O)OC(C)C)Cl
InChI
InChI=1S/C12H16ClO4PS/c1-4-15-18(13,19)17-11-8-6-5-7-10(11)12(14)16-9(2)3/h5-9H,4H2,1-3H3
InChIKey
DLSOVRGYGRIPHT-UHFFFAOYSA-N
Compound name
propan-2-yl 2-[chloro(ethoxy)phosphinothioyl]oxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

322.01953 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.02681 165.6
[M+Na]+ 345.00875 172.8
[M-H]- 321.01225 168.6
[M+NH4]+ 340.05335 182.0
[M+K]+ 360.98269 169.8
[M+H-H2O]+ 305.01679 158.2
[M+HCOO]- 367.01773 182.8
[M+CH3COO]- 381.03338 203.5
[M+Na-2H]- 342.99420 164.0
[M]+ 322.01898 174.9
[M]- 322.02008 174.9
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

patents stripe