CID 19284

Diheptyl phthalate

Structural Information

Molecular Formula
C22H34O4
SMILES
CCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCC
InChI
InChI=1S/C22H34O4/c1-3-5-7-9-13-17-25-21(23)19-15-11-12-16-20(19)22(24)26-18-14-10-8-6-4-2/h11-12,15-16H,3-10,13-14,17-18H2,1-2H3
InChIKey
JQCXWCOOWVGKMT-UHFFFAOYSA-N
Compound name
diheptyl benzene-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

20
References

20000
Patents

362.2457 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.25298 194.3
[M+Na]+ 385.23492 197.0
[M-H]- 361.23842 195.9
[M+NH4]+ 380.27952 206.8
[M+K]+ 401.20886 193.9
[M+H-H2O]+ 345.24296 186.0
[M+HCOO]- 407.24390 213.8
[M+CH3COO]- 421.25955 218.0
[M+Na-2H]- 383.22037 192.4
[M]+ 362.24515 202.3
[M]- 362.24625 202.3
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