CID 26806

14663-66-2

Structural Information

Molecular Formula
C18H24ClO6P
SMILES
CCCCOP(=O)(OCCCC)OC1=CC2=C(C=C1)C(=C(C(=O)O2)Cl)C
InChI
InChI=1S/C18H24ClO6P/c1-4-6-10-22-26(21,23-11-7-5-2)25-14-8-9-15-13(3)17(19)18(20)24-16(15)12-14/h8-9,12H,4-7,10-11H2,1-3H3
InChIKey
MZJWBPPRJLFUOG-UHFFFAOYSA-N
Compound name
dibutyl (3-chloro-4-methyl-2-oxochromen-7-yl) phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

402.0999 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.10718 192.3
[M+Na]+ 425.08912 201.4
[M-H]- 401.09262 196.6
[M+NH4]+ 420.13372 205.2
[M+K]+ 441.06306 199.0
[M+H-H2O]+ 385.09716 183.4
[M+HCOO]- 447.09810 213.2
[M+CH3COO]- 461.11375 222.6
[M+Na-2H]- 423.07457 194.4
[M]+ 402.09935 206.4
[M]- 402.10045 206.4
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.