CID 5272053

Chembl118790

Structural Information

Molecular Formula
C21H29O4P
SMILES
CCCCCCP(=O)(OCC)OCC1=CC(=CC=C1)OC2=CC=CC=C2
InChI
InChI=1S/C21H29O4P/c1-3-5-6-10-16-26(22,23-4-2)24-18-19-12-11-15-21(17-19)25-20-13-8-7-9-14-20/h7-9,11-15,17H,3-6,10,16,18H2,1-2H3
InChIKey
MLHFFQVBCYUEFZ-UHFFFAOYSA-N
Compound name
1-[[ethoxy(hexyl)phosphoryl]oxymethyl]-3-phenoxybenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

376.18036 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.18764 196.0
[M+Na]+ 399.16958 199.9
[M-H]- 375.17308 200.1
[M+NH4]+ 394.21418 208.0
[M+K]+ 415.14352 196.6
[M+H-H2O]+ 359.17762 184.4
[M+HCOO]- 421.17856 222.2
[M+CH3COO]- 435.19421 218.8
[M+Na-2H]- 397.15503 196.2
[M]+ 376.17981 203.3
[M]- 376.18091 203.3
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

No patent data available for this compound.