CID 3057417

Phosphonic acid, (p-chlorobenzyl)-, dibutyl ester

Structural Information

Molecular Formula
C15H24ClO3P
SMILES
CCCCOP(=O)(CC1=CC=C(C=C1)Cl)OCCCC
InChI
InChI=1S/C15H24ClO3P/c1-3-5-11-18-20(17,19-12-6-4-2)13-14-7-9-15(16)10-8-14/h7-10H,3-6,11-13H2,1-2H3
InChIKey
GEEXYGODURNKJW-UHFFFAOYSA-N
Compound name
1-chloro-4-(dibutoxyphosphorylmethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

318.11517 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.12245 176.5
[M+Na]+ 341.10439 183.3
[M-H]- 317.10789 178.3
[M+NH4]+ 336.14899 192.8
[M+K]+ 357.07833 179.0
[M+H-H2O]+ 301.11243 168.3
[M+HCOO]- 363.11337 198.9
[M+CH3COO]- 377.12902 206.9
[M+Na-2H]- 339.08984 177.4
[M]+ 318.11462 185.6
[M]- 318.11572 185.6
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