CID 171260

53306-53-9

Structural Information

Molecular Formula
C22H34O4
SMILES
CCCC(C)CCOC(=O)C1=CC=CC=C1C(=O)OCCC(C)CCC
InChI
InChI=1S/C22H34O4/c1-5-9-17(3)13-15-25-21(23)19-11-7-8-12-20(19)22(24)26-16-14-18(4)10-6-2/h7-8,11-12,17-18H,5-6,9-10,13-16H2,1-4H3
InChIKey
PLVCZTJOXIYQSA-UHFFFAOYSA-N
Compound name
bis(3-methylhexyl) benzene-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

286
Patents

362.2457 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.25298 194.3
[M+Na]+ 385.23492 196.6
[M-H]- 361.23842 196.1
[M+NH4]+ 380.27952 206.7
[M+K]+ 401.20886 194.5
[M+H-H2O]+ 345.24296 186.3
[M+HCOO]- 407.24390 211.8
[M+CH3COO]- 421.25955 219.7
[M+Na-2H]- 383.22037 190.0
[M]+ 362.24515 201.0
[M]- 362.24625 201.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe