CID 2781576

Dimethyl 2-(4-fluorobenzyl)malonate

Structural Information

Molecular Formula
C12H13FO4
SMILES
COC(=O)C(CC1=CC=C(C=C1)F)C(=O)OC
InChI
InChI=1S/C12H13FO4/c1-16-11(14)10(12(15)17-2)7-8-3-5-9(13)6-4-8/h3-6,10H,7H2,1-2H3
InChIKey
WDFUURBBGZTSIA-UHFFFAOYSA-N
Compound name
dimethyl 2-[(4-fluorophenyl)methyl]propanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

45
Patents

240.07979 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.087066 150.4
[M+Na]+ 263.069008 157.3
[M-H]- 239.072514 152.7
[M+NH4]+ 258.113613 167.8
[M+K]+ 279.042948 156.7
[M+H-H2O]+ 223.077050 143.2
[M+HCOO]- 285.077991 171.3
[M+CH3COO]- 299.093641 191.8
[M+Na-2H]- 261.054456 152.1
[M]+ 240.07924142 153.0
[M]- 240.08033858 153.0
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