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

503
Patents

362.2457 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.252976 194.3
[M+Na]+ 385.234918 196.6
[M-H]- 361.238424 196.1
[M+NH4]+ 380.279523 206.7
[M+K]+ 401.208858 194.5
[M+H-H2O]+ 345.242960 186.3
[M+HCOO]- 407.243901 211.8
[M+CH3COO]- 421.259551 219.7
[M+Na-2H]- 383.220366 190.0
[M]+ 362.24515142 201.0
[M]- 362.24624858 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