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
3
Annotation Hits

0
References

10844
Patents

368.08472 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.091996 180.3
[M+Na]+ 391.073938 187.0
[M-H]- 367.077444 184.5
[M+NH4]+ 386.118543 194.4
[M+K]+ 407.047878 185.3
[M+H-H2O]+ 351.081980 170.7
[M+HCOO]- 413.082921 198.3
[M+CH3COO]- 427.098571 214.7
[M+Na-2H]- 389.059386 183.0
[M]+ 368.08417142 187.6
[M]- 368.08526858 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

literature stripe

Patent stripe

patents stripe