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]+ 241.08707 150.4
[M+Na]+ 263.06901 157.3
[M-H]- 239.07251 152.7
[M+NH4]+ 258.11361 167.8
[M+K]+ 279.04295 156.7
[M+H-H2O]+ 223.07705 143.2
[M+HCOO]- 285.07799 171.3
[M+CH3COO]- 299.09364 191.8
[M+Na-2H]- 261.05446 152.1
[M]+ 240.07924 153.0
[M]- 240.08034 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