CID 90900

Mono(1-ethylhexyl) phthalate

Structural Information

Molecular Formula
C16H22O4
SMILES
CCCCCC(CC)OC(=O)C1=CC=CC=C1C(=O)O
InChI
InChI=1S/C16H22O4/c1-3-5-6-9-12(4-2)20-16(19)14-11-8-7-10-13(14)15(17)18/h7-8,10-12H,3-6,9H2,1-2H3,(H,17,18)
InChIKey
SVRGUNPFMROZBU-UHFFFAOYSA-N
Compound name
2-octan-3-yloxycarbonylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

15
References

379
Patents

278.1518 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.15908 166.9
[M+Na]+ 301.14102 171.4
[M-H]- 277.14452 168.3
[M+NH4]+ 296.18562 182.0
[M+K]+ 317.11496 169.4
[M+H-H2O]+ 261.14906 160.1
[M+HCOO]- 323.15000 185.9
[M+CH3COO]- 337.16565 199.2
[M+Na-2H]- 299.12647 166.5
[M]+ 278.15125 170.2
[M]- 278.15235 170.2
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