CID 591200

Diisoheptyl phthalate

Structural Information

Molecular Formula
C22H34O4
SMILES
CC(C)CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCC(C)C
InChI
InChI=1S/C22H34O4/c1-17(2)11-7-9-15-25-21(23)19-13-5-6-14-20(19)22(24)26-16-10-8-12-18(3)4/h5-6,13-14,17-18H,7-12,15-16H2,1-4H3
InChIKey
RKELNIPLHQEBJO-UHFFFAOYSA-N
Compound name
bis(5-methylhexyl) benzene-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

7
References

1891
Patents

362.2457 Da
Monoisotopic Mass

7.4
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

literature stripe

Patent stripe

patents stripe