CID 11307

Coumithoate

Structural Information

Molecular Formula
C17H21O5PS
SMILES
CCOP(=S)(OCC)OC1=CC2=C(C=C1)C3=C(CCCC3)C(=O)O2
InChI
InChI=1S/C17H21O5PS/c1-3-19-23(24,20-4-2)22-12-9-10-14-13-7-5-6-8-15(13)17(18)21-16(14)11-12/h9-11H,3-8H2,1-2H3
InChIKey
NSMRHYDOKZAMKJ-UHFFFAOYSA-N
Compound name
3-diethoxyphosphinothioyloxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

6987
Patents

368.08472 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.09200 179.6
[M+Na]+ 391.07394 191.4
[M+NH4]+ 386.11854 187.0
[M+K]+ 407.04788 183.6
[M-H]- 367.07744 182.3
[M+Na-2H]- 389.05939 182.8
[M]+ 368.08417 182.5
[M]- 368.08527 182.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe