CID 13102401

((4-phenylbutyl)hydroxyphosphoryl)acetic acid

Structural Information

Molecular Formula
C12H17O4P
SMILES
C1=CC=C(C=C1)CCCCP(=O)(CC(=O)O)O
InChI
InChI=1S/C12H17O4P/c13-12(14)10-17(15,16)9-5-4-8-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2,(H,13,14)(H,15,16)
InChIKey
WRXLMKMDSUIHDK-UHFFFAOYSA-N
Compound name
2-[hydroxy(4-phenylbutyl)phosphoryl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

47
Patents

256.08646 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.09374 161.2
[M+Na]+ 279.07568 166.3
[M-H]- 255.07918 160.3
[M+NH4]+ 274.12028 176.9
[M+K]+ 295.04962 163.6
[M+H-H2O]+ 239.08372 153.0
[M+HCOO]- 301.08466 185.5
[M+CH3COO]- 315.10031 189.7
[M+Na-2H]- 277.06113 162.5
[M]+ 256.08591 163.0
[M]- 256.08701 163.0
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