CID 4420810

3-(phenyl(3,5-xylyl)phosphino)propionic acid

Structural Information

Molecular Formula
C17H19O2P
SMILES
CC1=CC(=CC(=C1)P(CCC(=O)O)C2=CC=CC=C2)C
InChI
InChI=1S/C17H19O2P/c1-13-10-14(2)12-16(11-13)20(9-8-17(18)19)15-6-4-3-5-7-15/h3-7,10-12H,8-9H2,1-2H3,(H,18,19)
InChIKey
KMMRXGLKNNACLW-UHFFFAOYSA-N
Compound name
3-[(3,5-dimethylphenyl)-phenylphosphanyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

286.11227 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.11955 170.2
[M+Na]+ 309.10149 175.8
[M-H]- 285.10499 174.1
[M+NH4]+ 304.14609 185.5
[M+K]+ 325.07543 171.9
[M+H-H2O]+ 269.10953 160.4
[M+HCOO]- 331.11047 195.6
[M+CH3COO]- 345.12612 202.6
[M+Na-2H]- 307.08694 167.9
[M]+ 286.11172 171.2
[M]- 286.11282 171.2
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

patents stripe