CID 69059

Diisopentyl phthalate

Structural Information

Molecular Formula
C18H26O4
SMILES
CC(C)CCOC(=O)C1=CC=CC=C1C(=O)OCCC(C)C
InChI
InChI=1S/C18H26O4/c1-13(2)9-11-21-17(19)15-7-5-6-8-16(15)18(20)22-12-10-14(3)4/h5-8,13-14H,9-12H2,1-4H3
InChIKey
JANBFCARANRIKJ-UHFFFAOYSA-N
Compound name
bis(3-methylbutyl) benzene-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

2309
Patents

306.1831 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.190376 175.5
[M+Na]+ 329.172318 179.5
[M-H]- 305.175824 178.2
[M+NH4]+ 324.216923 190.3
[M+K]+ 345.146258 178.5
[M+H-H2O]+ 289.180360 168.4
[M+HCOO]- 351.181301 194.4
[M+CH3COO]- 365.196951 207.9
[M+Na-2H]- 327.157766 173.4
[M]+ 306.18255142 180.8
[M]- 306.18364858 180.8
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