CID 245906

Dimethyl benzylidenemalonate

Structural Information

Molecular Formula
C12H12O4
SMILES
COC(=O)C(=CC1=CC=CC=C1)C(=O)OC
InChI
InChI=1S/C12H12O4/c1-15-11(13)10(12(14)16-2)8-9-6-4-3-5-7-9/h3-8H,1-2H3
InChIKey
HPLVTKYRGZZXJF-UHFFFAOYSA-N
Compound name
dimethyl 2-benzylidenepropanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

5903
Patents

220.07356 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.08084 147.3
[M+Na]+ 243.06278 153.6
[M-H]- 219.06628 150.7
[M+NH4]+ 238.10738 165.3
[M+K]+ 259.03672 152.8
[M+H-H2O]+ 203.07082 141.0
[M+HCOO]- 265.07176 169.5
[M+CH3COO]- 279.08741 186.4
[M+Na-2H]- 241.04823 150.3
[M]+ 220.07301 149.9
[M]- 220.07411 149.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe