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

10776
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 180.3
[M+Na]+ 391.07394 187.0
[M-H]- 367.07744 184.5
[M+NH4]+ 386.11854 194.4
[M+K]+ 407.04788 185.3
[M+H-H2O]+ 351.08198 170.7
[M+HCOO]- 413.08292 198.3
[M+CH3COO]- 427.09857 214.7
[M+Na-2H]- 389.05939 183.0
[M]+ 368.08417 187.6
[M]- 368.08527 187.6
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.