CID 6781

Diethyl phthalate

Structural Information

Molecular Formula
C12H14O4
SMILES
CCOC(=O)C1=CC=CC=C1C(=O)OCC
InChI
InChI=1S/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3
InChIKey
FLKPEMZONWLCSK-UHFFFAOYSA-N
Compound name
diethyl benzene-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

704
References

127381
Patents

222.0892 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.09648 147.6
[M+Na]+ 245.07842 154.8
[M-H]- 221.08192 151.3
[M+NH4]+ 240.12302 166.0
[M+K]+ 261.05236 154.1
[M+H-H2O]+ 205.08646 141.4
[M+HCOO]- 267.08740 170.6
[M+CH3COO]- 281.10305 188.2
[M+Na-2H]- 243.06387 151.2
[M]+ 222.08865 152.1
[M]- 222.08975 152.1
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