CID 3026

Dibutyl phthalate

Structural Information

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

2D Structure

compound 2d structure
9
Annotation Hits

2377
References

86059
Patents

278.1518 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.159076 166.5
[M+Na]+ 301.141018 171.9
[M-H]- 277.144524 169.4
[M+NH4]+ 296.185623 182.6
[M+K]+ 317.114958 170.3
[M+H-H2O]+ 261.149060 159.4
[M+HCOO]- 323.150001 188.1
[M+CH3COO]- 337.165651 200.2
[M+Na-2H]- 299.126466 167.9
[M]+ 278.15125142 172.4
[M]- 278.15234858 172.4
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