CID 596027

Methyl 2-ethylhexyl phthalate

Structural Information

Molecular Formula
C17H24O4
SMILES
CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OC
InChI
InChI=1S/C17H24O4/c1-4-6-9-13(5-2)12-21-17(19)15-11-8-7-10-14(15)16(18)20-3/h7-8,10-11,13H,4-6,9,12H2,1-3H3
InChIKey
MQYNKBGLFNKJPL-UHFFFAOYSA-N
Compound name
2-O-(2-ethylhexyl) 1-O-methyl benzene-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

292.16745 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.174726 171.2
[M+Na]+ 315.156668 175.8
[M-H]- 291.160174 173.9
[M+NH4]+ 310.201273 186.6
[M+K]+ 331.130608 174.5
[M+H-H2O]+ 275.164710 164.0
[M+HCOO]- 337.165651 191.4
[M+CH3COO]- 351.181301 204.1
[M+Na-2H]- 313.142116 170.8
[M]+ 292.16690142 176.7
[M]- 292.16799858 176.7
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