CID 121712

Di-tert-butyl phthalate

Structural Information

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

2D Structure

compound 2d structure
3
Annotation Hits

1
References

980
Patents

278.1518 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.159076 163.6
[M+Na]+ 301.141018 170.1
[M-H]- 277.144524 167.4
[M+NH4]+ 296.185623 180.2
[M+K]+ 317.114958 169.7
[M+H-H2O]+ 261.149060 158.2
[M+HCOO]- 323.150001 182.2
[M+CH3COO]- 337.165651 199.7
[M+Na-2H]- 299.126466 167.3
[M]+ 278.15125142 168.5
[M]- 278.15234858 168.5
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