CID 5287461

Pas219

Structural Information

Molecular Formula

C₁₄H₁₉O₅P

SMILES

C1CCC(CC1)COP(=O)(O)OC2=CC=CC=C2C=O

InChI

InChI=1S/C14H19O5P/c15-10-13-8-4-5-9-14(13)19-20(16,17)18-11-12-6-2-1-3-7-12/h4-5,8-10,12H,1-3,6-7,11H2,(H,16,17)

InChIKey

YBEVTZVQKMYQPM-UHFFFAOYSA-N

Compound name

cyclohexylmethyl (2-formylphenyl) hydrogen phosphate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 1
Patents: 298.09702 Da
Monoisotopic Mass: 2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	299.10430	167.2
[M+Na]+	321.08624	171.0
[M-H]-	297.08974	170.2
[M+NH4]+	316.13084	181.4
[M+K]+	337.06018	169.1
[M+H-H2O]+	281.09428	157.6
[M+HCOO]-	343.09522	190.6
[M+CH3COO]-	357.11087	197.8
[M+Na-2H]-	319.07169	168.5
[M]+	298.09647	167.0
[M]-	298.09757	167.0

Literature stripe

literature stripe

Patent stripe

patents stripe