CID 34049

P-heptoxycarbonylphenyl phosphate

Structural Information

Molecular Formula
C14H21O6P
SMILES
CCCCCCCOC(=O)C1=CC=C(C=C1)OP(=O)(O)O
InChI
InChI=1S/C14H21O6P/c1-2-3-4-5-6-11-19-14(15)12-7-9-13(10-8-12)20-21(16,17)18/h7-10H,2-6,11H2,1H3,(H2,16,17,18)
InChIKey
HRADMCOBKDCLHI-UHFFFAOYSA-N
Compound name
heptyl 4-phosphonooxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.10757 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.11485 174.6
[M+Na]+ 339.09679 179.4
[M-H]- 315.10029 173.7
[M+NH4]+ 334.14139 188.0
[M+K]+ 355.07073 177.7
[M+H-H2O]+ 299.10483 165.7
[M+HCOO]- 361.10577 198.6
[M+CH3COO]- 375.12142 200.7
[M+Na-2H]- 337.08224 174.8
[M]+ 316.10702 180.2
[M]- 316.10812 180.2
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.